benzyl N-[4-(2-hydroxyethyl)cyclohexyl]-N-propan-2-ylcarbamate;ethyl 2-[4-[phenylmethoxycarbonyl(propan-2-yl)amino]cyclohexyl]acetate

C40H60N2O7 — CID 123469430

IUPACbenzyl N-[4-(2-hydroxyethyl)cyclohexyl]-N-propan-2-ylcarbamate;ethyl 2-[4-[phenylmethoxycarbonyl(propan-2-yl)amino]cyclohexyl]acetate
SMILESCC(C)N(C(=O)OCc1ccccc1)C1CCC(CCO)CC1.CCOC(=O)CC1CCC(N(C(=O)OCc2ccccc2)C(C)C)CC1
InChIInChI=1S/C21H31NO4.C19H29NO3/c1-4-25-20(23)14-17-10-12-19(13-11-17)22(16(2)3)21(24)26-15-18-8-6-5-7-9-18;1-15(2)20(18-10-8-16(9-11-18)12-13-21)19(22)23-14-17-6-4-3-5-7-17/h5-9,16-17,19H,4,10-15H2,1-3H3;3-7,15-16,18,21H,8-14H2,1-2H3
InChIKeyALYVAKXXIIWIFW-UHFFFAOYSA-N
MW680.93 g/mol
LogP8.52
Rot. Bonds13

About benzyl N-[4-(2-hydroxyethyl)cyclohexyl]-N-propan-2-ylcarbamate;ethyl 2-[4-[phenylmethoxycarbonyl(propan-2-yl)amino]cyclohexyl]acetate

benzyl N-[4-(2-hydroxyethyl)cyclohexyl]-N-propan-2-ylcarbamate;ethyl 2-[4-[phenylmethoxycarbonyl(propan-2-yl)amino]cyclohexyl]acetate (PubChem CID 123469430) has the molecular formula C40H60N2O7 and a molecular weight of 680.93 g/mol. Its IUPAC name is benzyl N-[4-(2-hydroxyethyl)cyclohexyl]-N-propan-2-ylcarbamate;ethyl 2-[4-[phenylmethoxycarbonyl(propan-2-yl)amino]cyclohexyl]acetate.

Molecular Properties

Compound Namebenzyl N-[4-(2-hydroxyethyl)cyclohexyl]-N-propan-2-ylcarbamate;ethyl 2-[4-[phenylmethoxycarbonyl(propan-2-yl)amino]cyclohexyl]acetate
PubChem CID123469430
Molecular FormulaC40H60N2O7
Molecular Weight680.93 g/mol
Exact Mass680.44
IUPAC Namebenzyl N-[4-(2-hydroxyethyl)cyclohexyl]-N-propan-2-ylcarbamate;ethyl 2-[4-[phenylmethoxycarbonyl(propan-2-yl)amino]cyclohexyl]acetate
SMILESCC(C)N(C(=O)OCc1ccccc1)C1CCC(CCO)CC1.CCOC(=O)CC1CCC(N(C(=O)OCc2ccccc2)C(C)C)CC1
InChIInChI=1S/C21H31NO4.C19H29NO3/c1-4-25-20(23)14-17-10-12-19(13-11-17)22(16(2)3)21(24)26-15-18-8-6-5-7-9-18;1-15(2)20(18-10-8-16(9-11-18)12-13-21)19(22)23-14-17-6-4-3-5-7-17/h5-9,16-17,19H,4,10-15H2,1-3H3;3-7,15-16,18,21H,8-14H2,1-2H3
InChIKeyALYVAKXXIIWIFW-UHFFFAOYSA-N
XLogP8.52
TPSA105.61 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500680.93
LogP ≤ 58.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze benzyl N-[4-(2-hydroxyethyl)cyclohexyl]-N-propan-2-ylcarbamate;ethyl 2-[4-[phenylmethoxycarbonyl(propan-2-yl)amino]cyclohexyl]acetate with MolForge

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Related Compounds

[1-((3S,4S)-1-Cyclohexanecarbonyl-4-phenyl-pyrrolidin-3-ylmethyl)-piperidin-4-yl]-ethyl-carbamic acid benzyl ester
CID 490016
Cbz-N-methyl-DL-phenylalanine
CID 282055
1-((Phenylmethoxy)carbonyl)-3-piperidinebutanoic acid
CID 44890831
Z-1,4-cis-Acha-OH
CID 51341838
Z-N-Me-Phe-OH
CID 6544472
N-carbobenzyloxy(cbz)-phenylalanine
CID 53865609
2,2-Diphenyl-3-(1-phenylmethoxycarbonylpiperidin-2-yl)propanoic acid
CID 156633150
(1R,3S,4S)-5-fluoro-2-phenylmethoxycarbonyl-2-azabicyclo[2.2.2]octane-3-carboxylic acid
CID 44129072
2-cyclohexyl-2-[(3S,4S)-3-(3-fluorophenyl)-4-[[4-[(4-methylphenyl)methoxycarbonyl-prop-2-enylamino]piperidin-1-yl]methyl]cyclopentyl]acetic acid
CID 59032731
2-Fluoro-2-[4-[methyl(phenylmethoxycarbonyl)amino]cyclohexyl]acetic acid
CID 121438674
3-[3-(Dimethylamino)propyl-phenylmethoxycarbonylamino]dodecyl 2-fluoro-2-hexyldecanoate
CID 169107811
3-{1-[(Benzyloxy)carbonyl]piperidin-4-yl}-2-methylpropanoic acid
CID 165887307

Frequently Asked Questions

What is the IUPAC name of benzyl N-[4-(2-hydroxyethyl)cyclohexyl]-N-propan-2-ylcarbamate;ethyl 2-[4-[phenylmethoxycarbonyl(propan-2-yl)amino]cyclohexyl]acetate?
The IUPAC name of benzyl N-[4-(2-hydroxyethyl)cyclohexyl]-N-propan-2-ylcarbamate;ethyl 2-[4-[phenylmethoxycarbonyl(propan-2-yl)amino]cyclohexyl]acetate (CID 123469430) is benzyl N-[4-(2-hydroxyethyl)cyclohexyl]-N-propan-2-ylcarbamate;ethyl 2-[4-[phenylmethoxycarbonyl(propan-2-yl)amino]cyclohexyl]acetate.
What is the SMILES notation for benzyl N-[4-(2-hydroxyethyl)cyclohexyl]-N-propan-2-ylcarbamate;ethyl 2-[4-[phenylmethoxycarbonyl(propan-2-yl)amino]cyclohexyl]acetate?
The canonical SMILES for benzyl N-[4-(2-hydroxyethyl)cyclohexyl]-N-propan-2-ylcarbamate;ethyl 2-[4-[phenylmethoxycarbonyl(propan-2-yl)amino]cyclohexyl]acetate is CC(C)N(C(=O)OCc1ccccc1)C1CCC(CCO)CC1.CCOC(=O)CC1CCC(N(C(=O)OCc2ccccc2)C(C)C)CC1.
What is the InChIKey of benzyl N-[4-(2-hydroxyethyl)cyclohexyl]-N-propan-2-ylcarbamate;ethyl 2-[4-[phenylmethoxycarbonyl(propan-2-yl)amino]cyclohexyl]acetate?
The InChIKey is ALYVAKXXIIWIFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31NO4.C19H29NO3/c1-4-25-20(23)14-17-10-12-19(13-11-17)22(16(2)3)21(24)26-15-18-8-6-5-7-9-18;1-15(2)20(18-10-8-16(9-11-18)12-13-21)19(22)23-14-17-6-4-3-5-7-17/h5-9,16-17,19H,4,10-15H2,1-3H3;3-7,15-16,18,21H,8-14H2,1-2H3.
What are the key properties of benzyl N-[4-(2-hydroxyethyl)cyclohexyl]-N-propan-2-ylcarbamate;ethyl 2-[4-[phenylmethoxycarbonyl(propan-2-yl)amino]cyclohexyl]acetate?
benzyl N-[4-(2-hydroxyethyl)cyclohexyl]-N-propan-2-ylcarbamate;ethyl 2-[4-[phenylmethoxycarbonyl(propan-2-yl)amino]cyclohexyl]acetate has a molecular weight of 680.93 g/mol, XLogP of 8.52, 13 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[4-(2-hydroxyethyl)cyclohexyl]-N-propan-2-ylcarbamate;ethyl 2-[4-[phenylmethoxycarbonyl(propan-2-yl)amino]cyclohexyl]acetate is sourced from PubChem (CID 123469430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).