benzyl N-[2-[[4-[(2-chlorophenyl)methyl]-4-(dimethylamino)cyclohexyl]amino]-2-oxo-1-phenylethyl]carbamate;[1-[[4-[(2-chlorophenyl)methyl]-4-(dimethylamino)cyclohexyl]amino]-1-oxopropan-2-yl]carbamic acid

C50H64Cl2N6O6 — CID 161354446

IUPACbenzyl N-[2-[[4-[(2-chlorophenyl)methyl]-4-(dimethylamino)cyclohexyl]amino]-2-oxo-1-phenylethyl]carbamate;[1-[[4-[(2-chlorophenyl)methyl]-4-(dimethylamino)cyclohexyl]amino]-1-oxopropan-2-yl]carbamic acid
SMILESCC(NC(=O)O)C(=O)NC1CCC(Cc2ccccc2Cl)(N(C)C)CC1.CN(C)C1(Cc2ccccc2Cl)CCC(NC(=O)C(NC(=O)OCc2ccccc2)c2ccccc2)CC1
InChIInChI=1S/C31H36ClN3O3.C19H28ClN3O3/c1-35(2)31(21-25-15-9-10-16-27(25)32)19-17-26(18-20-31)33-29(36)28(24-13-7-4-8-14-24)34-30(37)38-22-23-11-5-3-6-12-23;1-13(21-18(25)26)17(24)22-15-8-10-19(11-9-15,23(2)3)12-14-6-4-5-7-16(14)20/h3-16,26,28H,17-22H2,1-2H3,(H,33,36)(H,34,37);4-7,13,15,21H,8-12H2,1-3H3,(H,22,24)(H,25,26)
InChIKeyVOITVNYCKUPFBK-UHFFFAOYSA-N
MW916.00 g/mol
LogP8.81
Rot. Bonds15

About benzyl N-[2-[[4-[(2-chlorophenyl)methyl]-4-(dimethylamino)cyclohexyl]amino]-2-oxo-1-phenylethyl]carbamate;[1-[[4-[(2-chlorophenyl)methyl]-4-(dimethylamino)cyclohexyl]amino]-1-oxopropan-2-yl]carbamic acid

benzyl N-[2-[[4-[(2-chlorophenyl)methyl]-4-(dimethylamino)cyclohexyl]amino]-2-oxo-1-phenylethyl]carbamate;[1-[[4-[(2-chlorophenyl)methyl]-4-(dimethylamino)cyclohexyl]amino]-1-oxopropan-2-yl]carbamic acid (PubChem CID 161354446) has the molecular formula C50H64Cl2N6O6 and a molecular weight of 916.00 g/mol. Its IUPAC name is benzyl N-[2-[[4-[(2-chlorophenyl)methyl]-4-(dimethylamino)cyclohexyl]amino]-2-oxo-1-phenylethyl]carbamate;[1-[[4-[(2-chlorophenyl)methyl]-4-(dimethylamino)cyclohexyl]amino]-1-oxopropan-2-yl]carbamic acid.

Molecular Properties

Compound Namebenzyl N-[2-[[4-[(2-chlorophenyl)methyl]-4-(dimethylamino)cyclohexyl]amino]-2-oxo-1-phenylethyl]carbamate;[1-[[4-[(2-chlorophenyl)methyl]-4-(dimethylamino)cyclohexyl]amino]-1-oxopropan-2-yl]carbamic acid
PubChem CID161354446
Molecular FormulaC50H64Cl2N6O6
Molecular Weight916.00 g/mol
Exact Mass914.43
IUPAC Namebenzyl N-[2-[[4-[(2-chlorophenyl)methyl]-4-(dimethylamino)cyclohexyl]amino]-2-oxo-1-phenylethyl]carbamate;[1-[[4-[(2-chlorophenyl)methyl]-4-(dimethylamino)cyclohexyl]amino]-1-oxopropan-2-yl]carbamic acid
SMILESCC(NC(=O)O)C(=O)NC1CCC(Cc2ccccc2Cl)(N(C)C)CC1.CN(C)C1(Cc2ccccc2Cl)CCC(NC(=O)C(NC(=O)OCc2ccccc2)c2ccccc2)CC1
InChIInChI=1S/C31H36ClN3O3.C19H28ClN3O3/c1-35(2)31(21-25-15-9-10-16-27(25)32)19-17-26(18-20-31)33-29(36)28(24-13-7-4-8-14-24)34-30(37)38-22-23-11-5-3-6-12-23;1-13(21-18(25)26)17(24)22-15-8-10-19(11-9-15,23(2)3)12-14-6-4-5-7-16(14)20/h3-16,26,28H,17-22H2,1-2H3,(H,33,36)(H,34,37);4-7,13,15,21H,8-12H2,1-3H3,(H,22,24)(H,25,26)
InChIKeyVOITVNYCKUPFBK-UHFFFAOYSA-N
XLogP8.81
TPSA152.34 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds15
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500916.00
LogP ≤ 58.81
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Analyze benzyl N-[2-[[4-[(2-chlorophenyl)methyl]-4-(dimethylamino)cyclohexyl]amino]-2-oxo-1-phenylethyl]carbamate;[1-[[4-[(2-chlorophenyl)methyl]-4-(dimethylamino)cyclohexyl]amino]-1-oxopropan-2-yl]carbamic acid with MolForge

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Related Compounds

benzyl N-[(1R)-2-(cyclopropylamino)-2-oxo-1-phenylethyl]carbamate
CID 97267837
benzyl N-[(1R)-2-(cyclohexylamino)-2-oxo-1-phenylethyl]carbamate
CID 97267835
benzyl N-[1-(cyclopentylamino)-1-oxopropan-2-yl]carbamate
CID 42885017
benzyl N-[(2S)-1-(cyclohexylamino)-1-oxopropan-2-yl]carbamate
CID 18108659
benzyl N-[(2R)-1-(cycloheptylamino)-1-oxopropan-2-yl]carbamate
CID 39958646
benzyl N-[(2S)-1-[(4-methylcyclohexyl)amino]-1-oxopropan-2-yl]carbamate
CID 18106493
benzyl N-[(2S)-1-oxo-1-[[(1R,3S)-3-(trifluoromethyl)cyclohexyl]amino]propan-2-yl]carbamate
CID 51887853
benzyl N-[(2S)-1-oxo-1-(1-phenylethylamino)propan-2-yl]carbamate
CID 18108336
benzyl N-[1-[[(2S)-1-[[(1S)-2-(2-methyloxiran-2-yl)-2-oxo-1-phenylethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopropan-2-yl]carbamate
CID 87280979
2-oxo-3-[[(2R)-2-phenyl-2-[[(2R)-2-(phenylmethoxycarbonylamino)propanoyl]amino]acetyl]amino]azetidine-1-sulfonic acid
CID 158990364
benzyl N-[(2S)-1-(2,2-diphenylhydrazinyl)-1-oxopropan-2-yl]carbamate
CID 126005193
benzyl N-(4-amino-4-methylcyclohexyl)carbamate
CID 168763188

Frequently Asked Questions

What is the IUPAC name of benzyl N-[2-[[4-[(2-chlorophenyl)methyl]-4-(dimethylamino)cyclohexyl]amino]-2-oxo-1-phenylethyl]carbamate;[1-[[4-[(2-chlorophenyl)methyl]-4-(dimethylamino)cyclohexyl]amino]-1-oxopropan-2-yl]carbamic acid?
The IUPAC name of benzyl N-[2-[[4-[(2-chlorophenyl)methyl]-4-(dimethylamino)cyclohexyl]amino]-2-oxo-1-phenylethyl]carbamate;[1-[[4-[(2-chlorophenyl)methyl]-4-(dimethylamino)cyclohexyl]amino]-1-oxopropan-2-yl]carbamic acid (CID 161354446) is benzyl N-[2-[[4-[(2-chlorophenyl)methyl]-4-(dimethylamino)cyclohexyl]amino]-2-oxo-1-phenylethyl]carbamate;[1-[[4-[(2-chlorophenyl)methyl]-4-(dimethylamino)cyclohexyl]amino]-1-oxopropan-2-yl]carbamic acid.
What is the SMILES notation for benzyl N-[2-[[4-[(2-chlorophenyl)methyl]-4-(dimethylamino)cyclohexyl]amino]-2-oxo-1-phenylethyl]carbamate;[1-[[4-[(2-chlorophenyl)methyl]-4-(dimethylamino)cyclohexyl]amino]-1-oxopropan-2-yl]carbamic acid?
The canonical SMILES for benzyl N-[2-[[4-[(2-chlorophenyl)methyl]-4-(dimethylamino)cyclohexyl]amino]-2-oxo-1-phenylethyl]carbamate;[1-[[4-[(2-chlorophenyl)methyl]-4-(dimethylamino)cyclohexyl]amino]-1-oxopropan-2-yl]carbamic acid is CC(NC(=O)O)C(=O)NC1CCC(Cc2ccccc2Cl)(N(C)C)CC1.CN(C)C1(Cc2ccccc2Cl)CCC(NC(=O)C(NC(=O)OCc2ccccc2)c2ccccc2)CC1.
What is the InChIKey of benzyl N-[2-[[4-[(2-chlorophenyl)methyl]-4-(dimethylamino)cyclohexyl]amino]-2-oxo-1-phenylethyl]carbamate;[1-[[4-[(2-chlorophenyl)methyl]-4-(dimethylamino)cyclohexyl]amino]-1-oxopropan-2-yl]carbamic acid?
The InChIKey is VOITVNYCKUPFBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H36ClN3O3.C19H28ClN3O3/c1-35(2)31(21-25-15-9-10-16-27(25)32)19-17-26(18-20-31)33-29(36)28(24-13-7-4-8-14-24)34-30(37)38-22-23-11-5-3-6-12-23;1-13(21-18(25)26)17(24)22-15-8-10-19(11-9-15,23(2)3)12-14-6-4-5-7-16(14)20/h3-16,26,28H,17-22H2,1-2H3,(H,33,36)(H,34,37);4-7,13,15,21H,8-12H2,1-3H3,(H,22,24)(H,25,26).
What are the key properties of benzyl N-[2-[[4-[(2-chlorophenyl)methyl]-4-(dimethylamino)cyclohexyl]amino]-2-oxo-1-phenylethyl]carbamate;[1-[[4-[(2-chlorophenyl)methyl]-4-(dimethylamino)cyclohexyl]amino]-1-oxopropan-2-yl]carbamic acid?
benzyl N-[2-[[4-[(2-chlorophenyl)methyl]-4-(dimethylamino)cyclohexyl]amino]-2-oxo-1-phenylethyl]carbamate;[1-[[4-[(2-chlorophenyl)methyl]-4-(dimethylamino)cyclohexyl]amino]-1-oxopropan-2-yl]carbamic acid has a molecular weight of 916.00 g/mol, XLogP of 8.81, 15 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[2-[[4-[(2-chlorophenyl)methyl]-4-(dimethylamino)cyclohexyl]amino]-2-oxo-1-phenylethyl]carbamate;[1-[[4-[(2-chlorophenyl)methyl]-4-(dimethylamino)cyclohexyl]amino]-1-oxopropan-2-yl]carbamic acid is sourced from PubChem (CID 161354446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).