ethyl 2-[3-[4-[methyl-[3-methyl-4-[[(3S)-3-methylpiperazin-1-yl]methyl]phenyl]carbamoyl]cyclohexyl]oxyphenyl]acetate

C31H43N3O4 — CID 56961017

IUPACethyl 2-[3-[4-[methyl-[3-methyl-4-[[(3S)-3-methylpiperazin-1-yl]methyl]phenyl]carbamoyl]cyclohexyl]oxyphenyl]acetate
SMILESCCOC(=O)Cc1cccc(OC2CCC(C(=O)N(C)c3ccc(CN4CCN[C@@H](C)C4)c(C)c3)CC2)c1
InChIInChI=1S/C31H43N3O4/c1-5-37-30(35)19-24-7-6-8-29(18-24)38-28-13-10-25(11-14-28)31(36)33(4)27-12-9-26(22(2)17-27)21-34-16-15-32-23(3)20-34/h6-9,12,17-18,23,25,28,32H,5,10-11,13-16,19-21H2,1-4H3/t23-,25?,28?/m0/s1
InChIKeyYFJWAFLCNBBZGC-NTRJEVEDSA-N
MW521.70 g/mol
LogP4.49
Rot. Bonds9

About ethyl 2-[3-[4-[methyl-[3-methyl-4-[[(3S)-3-methylpiperazin-1-yl]methyl]phenyl]carbamoyl]cyclohexyl]oxyphenyl]acetate

ethyl 2-[3-[4-[methyl-[3-methyl-4-[[(3S)-3-methylpiperazin-1-yl]methyl]phenyl]carbamoyl]cyclohexyl]oxyphenyl]acetate (PubChem CID 56961017) has the molecular formula C31H43N3O4 and a molecular weight of 521.70 g/mol. Its IUPAC name is ethyl 2-[3-[4-[methyl-[3-methyl-4-[[(3S)-3-methylpiperazin-1-yl]methyl]phenyl]carbamoyl]cyclohexyl]oxyphenyl]acetate.

Molecular Properties

Compound Nameethyl 2-[3-[4-[methyl-[3-methyl-4-[[(3S)-3-methylpiperazin-1-yl]methyl]phenyl]carbamoyl]cyclohexyl]oxyphenyl]acetate
PubChem CID56961017
Molecular FormulaC31H43N3O4
Molecular Weight521.70 g/mol
Exact Mass521.33
IUPAC Nameethyl 2-[3-[4-[methyl-[3-methyl-4-[[(3S)-3-methylpiperazin-1-yl]methyl]phenyl]carbamoyl]cyclohexyl]oxyphenyl]acetate
SMILESCCOC(=O)Cc1cccc(OC2CCC(C(=O)N(C)c3ccc(CN4CCN[C@@H](C)C4)c(C)c3)CC2)c1
InChIInChI=1S/C31H43N3O4/c1-5-37-30(35)19-24-7-6-8-29(18-24)38-28-13-10-25(11-14-28)31(36)33(4)27-12-9-26(22(2)17-27)21-34-16-15-32-23(3)20-34/h6-9,12,17-18,23,25,28,32H,5,10-11,13-16,19-21H2,1-4H3/t23-,25?,28?/m0/s1
InChIKeyYFJWAFLCNBBZGC-NTRJEVEDSA-N
XLogP4.49
TPSA71.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.70
LogP ≤ 54.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze ethyl 2-[3-[4-[methyl-[3-methyl-4-[[(3S)-3-methylpiperazin-1-yl]methyl]phenyl]carbamoyl]cyclohexyl]oxyphenyl]acetate with MolForge

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Related Compounds

tert-butyl 2-[3-[4-[methyl-[3-methyl-4-[[(3S)-3-methylpiperazin-1-yl]methyl]phenyl]carbamoyl]cyclohexyl]oxyphenyl]acetate
CID 140620026
4-[3-(2-hydroxyethyl)phenoxy]-N-methyl-N-[3-methyl-4-[[(3S)-3-methylpiperazin-1-yl]methyl]phenyl]cyclohexane-1-carboxamide
CID 56961016
4-[(5-fluoro-2-pyridinyl)oxy]-N-methyl-N-[3-methyl-4-[[(3S)-3-methylpiperazin-1-yl]methyl]phenyl]cyclohexane-1-carboxamide
CID 56960875
N-methyl-N-[3-methyl-4-[[(3R)-3-methylpiperidin-1-yl]methyl]phenyl]-4-[3-(4-methyl-3-oxopentyl)phenoxy]cyclohexane-1-carboxamide
CID 147920412
4-(4-fluorophenoxy)-N-methyl-N-[3-methyl-4-[[(3R)-3-methylpiperidin-1-yl]methyl]phenyl]cyclohexane-1-carboxamide
CID 147264658
ethyl 2-(3-cyclopropyloxyphenyl)acetate
CID 114522675
tert-butyl (2S)-4-[[4-[[4-(3-methoxycarbonylphenoxy)cyclohexanecarbonyl]-methylamino]-2-methylphenyl]methyl]-2-methylpiperazine-1-carboxylate
CID 86700735
tert-butyl (2S)-4-[[4-[[4-[(2-cyano-4-pyridinyl)oxy]cyclohexanecarbonyl]-methylamino]-2-methylphenyl]methyl]-2-methylpiperazine-1-carboxylate
CID 140620030
1-(4-fluorophenoxy)-N-methyl-N-[3-methyl-4-[[(3S)-3-methylpiperazin-1-yl]methyl]phenyl]cyclohexane-1-carboxamide
CID 174763431
3-(3-cyclopentyloxyphenyl)-1-(3-methylpiperazin-1-yl)propan-1-one
CID 119580262
1-[4-(3-ethylphenoxy)piperidin-1-yl]propan-1-one
CID 110603192
benzyl 2-methyl-3-(3-methylpiperazin-1-yl)propanoate
CID 106484436

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[3-[4-[methyl-[3-methyl-4-[[(3S)-3-methylpiperazin-1-yl]methyl]phenyl]carbamoyl]cyclohexyl]oxyphenyl]acetate?
The IUPAC name of ethyl 2-[3-[4-[methyl-[3-methyl-4-[[(3S)-3-methylpiperazin-1-yl]methyl]phenyl]carbamoyl]cyclohexyl]oxyphenyl]acetate (CID 56961017) is ethyl 2-[3-[4-[methyl-[3-methyl-4-[[(3S)-3-methylpiperazin-1-yl]methyl]phenyl]carbamoyl]cyclohexyl]oxyphenyl]acetate.
What is the SMILES notation for ethyl 2-[3-[4-[methyl-[3-methyl-4-[[(3S)-3-methylpiperazin-1-yl]methyl]phenyl]carbamoyl]cyclohexyl]oxyphenyl]acetate?
The canonical SMILES for ethyl 2-[3-[4-[methyl-[3-methyl-4-[[(3S)-3-methylpiperazin-1-yl]methyl]phenyl]carbamoyl]cyclohexyl]oxyphenyl]acetate is CCOC(=O)Cc1cccc(OC2CCC(C(=O)N(C)c3ccc(CN4CCN[C@@H](C)C4)c(C)c3)CC2)c1.
What is the InChIKey of ethyl 2-[3-[4-[methyl-[3-methyl-4-[[(3S)-3-methylpiperazin-1-yl]methyl]phenyl]carbamoyl]cyclohexyl]oxyphenyl]acetate?
The InChIKey is YFJWAFLCNBBZGC-NTRJEVEDSA-N. The full InChI is InChI=1S/C31H43N3O4/c1-5-37-30(35)19-24-7-6-8-29(18-24)38-28-13-10-25(11-14-28)31(36)33(4)27-12-9-26(22(2)17-27)21-34-16-15-32-23(3)20-34/h6-9,12,17-18,23,25,28,32H,5,10-11,13-16,19-21H2,1-4H3/t23-,25?,28?/m0/s1.
What are the key properties of ethyl 2-[3-[4-[methyl-[3-methyl-4-[[(3S)-3-methylpiperazin-1-yl]methyl]phenyl]carbamoyl]cyclohexyl]oxyphenyl]acetate?
ethyl 2-[3-[4-[methyl-[3-methyl-4-[[(3S)-3-methylpiperazin-1-yl]methyl]phenyl]carbamoyl]cyclohexyl]oxyphenyl]acetate has a molecular weight of 521.70 g/mol, XLogP of 4.49, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[3-[4-[methyl-[3-methyl-4-[[(3S)-3-methylpiperazin-1-yl]methyl]phenyl]carbamoyl]cyclohexyl]oxyphenyl]acetate is sourced from PubChem (CID 56961017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).