(6S)-N-cyclohexyl-4-[(3,5-dimethoxyphenyl)methyl]-2-[2-(methylamino)-2-oxoethyl]-6-(2-methylpropyl)piperazine-1-carboxamide

C27H44N4O4 — CID 12050480

IUPAC(6S)-N-cyclohexyl-4-[(3,5-dimethoxyphenyl)methyl]-2-[2-(methylamino)-2-oxoethyl]-6-(2-methylpropyl)piperazine-1-carboxamide
SMILESCNC(=O)CC1CN(Cc2cc(OC)cc(OC)c2)C[C@H](CC(C)C)N1C(=O)NC1CCCCC1
InChIInChI=1S/C27H44N4O4/c1-19(2)11-22-17-30(16-20-12-24(34-4)15-25(13-20)35-5)18-23(14-26(32)28-3)31(22)27(33)29-21-9-7-6-8-10-21/h12-13,15,19,21-23H,6-11,14,16-18H2,1-5H3,(H,28,32)(H,29,33)/t22-,23?/m0/s1
InChIKeyCFZAZQFIFOUSOI-NQCNTLBGSA-N
MW488.67 g/mol
LogP3.78
Rot. Bonds9

About (6S)-N-cyclohexyl-4-[(3,5-dimethoxyphenyl)methyl]-2-[2-(methylamino)-2-oxoethyl]-6-(2-methylpropyl)piperazine-1-carboxamide

(6S)-N-cyclohexyl-4-[(3,5-dimethoxyphenyl)methyl]-2-[2-(methylamino)-2-oxoethyl]-6-(2-methylpropyl)piperazine-1-carboxamide (PubChem CID 12050480) has the molecular formula C27H44N4O4 and a molecular weight of 488.67 g/mol. Its IUPAC name is (6S)-N-cyclohexyl-4-[(3,5-dimethoxyphenyl)methyl]-2-[2-(methylamino)-2-oxoethyl]-6-(2-methylpropyl)piperazine-1-carboxamide.

Molecular Properties

Compound Name(6S)-N-cyclohexyl-4-[(3,5-dimethoxyphenyl)methyl]-2-[2-(methylamino)-2-oxoethyl]-6-(2-methylpropyl)piperazine-1-carboxamide
PubChem CID12050480
Molecular FormulaC27H44N4O4
Molecular Weight488.67 g/mol
Exact Mass488.34
IUPAC Name(6S)-N-cyclohexyl-4-[(3,5-dimethoxyphenyl)methyl]-2-[2-(methylamino)-2-oxoethyl]-6-(2-methylpropyl)piperazine-1-carboxamide
SMILESCNC(=O)CC1CN(Cc2cc(OC)cc(OC)c2)C[C@H](CC(C)C)N1C(=O)NC1CCCCC1
InChIInChI=1S/C27H44N4O4/c1-19(2)11-22-17-30(16-20-12-24(34-4)15-25(13-20)35-5)18-23(14-26(32)28-3)31(22)27(33)29-21-9-7-6-8-10-21/h12-13,15,19,21-23H,6-11,14,16-18H2,1-5H3,(H,28,32)(H,29,33)/t22-,23?/m0/s1
InChIKeyCFZAZQFIFOUSOI-NQCNTLBGSA-N
XLogP3.78
TPSA83.14 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.67
LogP ≤ 53.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(2R,6R)-N-(cyclohexylmethyl)-4-[(3,5-dimethoxyphenyl)methyl]-6-[2-(methylamino)-2-oxoethyl]-2-(2-methylpropyl)-3-oxopiperazine-1-carboxamide
CID 70151179
(2S,6S)-N-cyclohexyl-4-[(3,5-dimethoxyphenyl)methyl]-2-(2-methylpropyl)-3-oxo-6-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]piperazine-1-carboxamide
CID 10166886
N-cyclopropyl-2-[4-[(3,5-dimethoxyphenyl)methyl]piperazin-1-yl]propanamide
CID 78831418
4-amino-N-[1-[(3,5-dimethoxyphenyl)methyl]pyrrolidin-3-yl]butanamide
CID 119897168
N-cyclohexyl-2-[1-[(3,5-dimethoxyphenyl)methyl]-3-oxopiperazin-2-yl]acetamide
CID 24793235
2-[(1S,4S)-4-aminocyclopent-2-en-1-yl]-N-[1-[(3,5-dimethoxyphenyl)methyl]pyrrolidin-3-yl]acetamide
CID 166301892
2-(4-aminophenyl)-N-[1-[(3,5-dimethoxyphenyl)methyl]pyrrolidin-3-yl]acetamide;dihydrochloride
CID 119897115
1-[(3,5-dimethoxyphenyl)methyl]azetidine-3-carboxylic acid
CID 65072046
N-[1-[(3,5-dimethoxyphenyl)methyl]piperidin-4-yl]-2,2-dimethylpropanamide
CID 163351114
N-cyclohexyl-2-[4-[(3-methoxyphenyl)methyl]piperazin-1-yl]acetamide
CID 22195059
N-cycloheptyl-2-[1-[(3,5-dimethoxyphenyl)methyl]indol-3-yl]acetamide
CID 41109175
N-cyclohexyl-2-(3-methoxyphenyl)acetamide
CID 16618770

Frequently Asked Questions

What is the IUPAC name of (6S)-N-cyclohexyl-4-[(3,5-dimethoxyphenyl)methyl]-2-[2-(methylamino)-2-oxoethyl]-6-(2-methylpropyl)piperazine-1-carboxamide?
The IUPAC name of (6S)-N-cyclohexyl-4-[(3,5-dimethoxyphenyl)methyl]-2-[2-(methylamino)-2-oxoethyl]-6-(2-methylpropyl)piperazine-1-carboxamide (CID 12050480) is (6S)-N-cyclohexyl-4-[(3,5-dimethoxyphenyl)methyl]-2-[2-(methylamino)-2-oxoethyl]-6-(2-methylpropyl)piperazine-1-carboxamide.
What is the SMILES notation for (6S)-N-cyclohexyl-4-[(3,5-dimethoxyphenyl)methyl]-2-[2-(methylamino)-2-oxoethyl]-6-(2-methylpropyl)piperazine-1-carboxamide?
The canonical SMILES for (6S)-N-cyclohexyl-4-[(3,5-dimethoxyphenyl)methyl]-2-[2-(methylamino)-2-oxoethyl]-6-(2-methylpropyl)piperazine-1-carboxamide is CNC(=O)CC1CN(Cc2cc(OC)cc(OC)c2)C[C@H](CC(C)C)N1C(=O)NC1CCCCC1.
What is the InChIKey of (6S)-N-cyclohexyl-4-[(3,5-dimethoxyphenyl)methyl]-2-[2-(methylamino)-2-oxoethyl]-6-(2-methylpropyl)piperazine-1-carboxamide?
The InChIKey is CFZAZQFIFOUSOI-NQCNTLBGSA-N. The full InChI is InChI=1S/C27H44N4O4/c1-19(2)11-22-17-30(16-20-12-24(34-4)15-25(13-20)35-5)18-23(14-26(32)28-3)31(22)27(33)29-21-9-7-6-8-10-21/h12-13,15,19,21-23H,6-11,14,16-18H2,1-5H3,(H,28,32)(H,29,33)/t22-,23?/m0/s1.
What are the key properties of (6S)-N-cyclohexyl-4-[(3,5-dimethoxyphenyl)methyl]-2-[2-(methylamino)-2-oxoethyl]-6-(2-methylpropyl)piperazine-1-carboxamide?
(6S)-N-cyclohexyl-4-[(3,5-dimethoxyphenyl)methyl]-2-[2-(methylamino)-2-oxoethyl]-6-(2-methylpropyl)piperazine-1-carboxamide has a molecular weight of 488.67 g/mol, XLogP of 3.78, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-N-cyclohexyl-4-[(3,5-dimethoxyphenyl)methyl]-2-[2-(methylamino)-2-oxoethyl]-6-(2-methylpropyl)piperazine-1-carboxamide is sourced from PubChem (CID 12050480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).