(1S,3S,4S)-N-cyclopropyl-3-methoxy-4-[4-(4-methoxyphenyl)butanoylamino]cyclohexane-1-carboxamide

C22H32N2O4 — CID 155491944

IUPAC(1S,3S,4S)-N-cyclopropyl-3-methoxy-4-[4-(4-methoxyphenyl)butanoylamino]cyclohexane-1-carboxamide
SMILESCOc1ccc(CCCC(=O)N[C@H]2CC[C@H](C(=O)NC3CC3)C[C@@H]2OC)cc1
InChIInChI=1S/C22H32N2O4/c1-27-18-11-6-15(7-12-18)4-3-5-21(25)24-19-13-8-16(14-20(19)28-2)22(26)23-17-9-10-17/h6-7,11-12,16-17,19-20H,3-5,8-10,13-14H2,1-2H3,(H,23,26)(H,24,25)/t16-,19-,20-/m0/s1
InChIKeyAWUBZUSJYUYARQ-VDGAXYAQSA-N
MW388.51 g/mol
LogP2.60
Rot. Bonds9

About (1S,3S,4S)-N-cyclopropyl-3-methoxy-4-[4-(4-methoxyphenyl)butanoylamino]cyclohexane-1-carboxamide

(1S,3S,4S)-N-cyclopropyl-3-methoxy-4-[4-(4-methoxyphenyl)butanoylamino]cyclohexane-1-carboxamide (PubChem CID 155491944) has the molecular formula C22H32N2O4 and a molecular weight of 388.51 g/mol. Its IUPAC name is (1S,3S,4S)-N-cyclopropyl-3-methoxy-4-[4-(4-methoxyphenyl)butanoylamino]cyclohexane-1-carboxamide.

Molecular Properties

Compound Name(1S,3S,4S)-N-cyclopropyl-3-methoxy-4-[4-(4-methoxyphenyl)butanoylamino]cyclohexane-1-carboxamide
PubChem CID155491944
Molecular FormulaC22H32N2O4
Molecular Weight388.51 g/mol
Exact Mass388.24
IUPAC Name(1S,3S,4S)-N-cyclopropyl-3-methoxy-4-[4-(4-methoxyphenyl)butanoylamino]cyclohexane-1-carboxamide
SMILESCOc1ccc(CCCC(=O)N[C@H]2CC[C@H](C(=O)NC3CC3)C[C@@H]2OC)cc1
InChIInChI=1S/C22H32N2O4/c1-27-18-11-6-15(7-12-18)4-3-5-21(25)24-19-13-8-16(14-20(19)28-2)22(26)23-17-9-10-17/h6-7,11-12,16-17,19-20H,3-5,8-10,13-14H2,1-2H3,(H,23,26)(H,24,25)/t16-,19-,20-/m0/s1
InChIKeyAWUBZUSJYUYARQ-VDGAXYAQSA-N
XLogP2.60
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.51
LogP ≤ 52.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(1S,3R,4R)-N-cyclopropyl-4-methoxy-3-[3-(3-methoxyphenyl)propanoylamino]cyclohexane-1-carboxamide
CID 155501156
4-(4-methoxyphenyl)-N-piperidin-4-ylbutanamide;hydrochloride
CID 119385919
N-(4-chlorocyclohexyl)-3-(4-methoxyphenyl)propanamide
CID 114297242
4-(4-methoxyphenyl)-N-pyrrolidin-3-ylbutanamide;hydrochloride
CID 119449629
6-(4-methoxyphenyl)-N-piperidin-4-ylhexanamide
CID 119387370
N-(4-aminocyclohexyl)-6-(4-methoxyphenyl)hexanamide;hydrochloride
CID 119476012
N-[(3R,4R)-4-hydroxyoxan-3-yl]-4-(4-methoxyphenyl)butanamide
CID 91797072
N-[(1S,2S)-2-methoxycyclopentyl]-4-phenylbutanamide
CID 96541296
N-[2-[[(1R,2R,4S)-4-(cyclobutylcarbamoyl)-2-methoxycyclohexyl]amino]-2-oxoethyl]benzamide
CID 155910427
N-[2-(cyclohexylamino)-2-oxoethyl]-5-(4-methoxyphenyl)pentanamide
CID 110305405
3-(4-methoxyphenyl)-N-piperidin-4-ylpropanamide;hydrochloride
CID 119388852
N-hydroxy-4-(4-methoxyphenyl)butanamide
CID 53384800

Frequently Asked Questions

What is the IUPAC name of (1S,3S,4S)-N-cyclopropyl-3-methoxy-4-[4-(4-methoxyphenyl)butanoylamino]cyclohexane-1-carboxamide?
The IUPAC name of (1S,3S,4S)-N-cyclopropyl-3-methoxy-4-[4-(4-methoxyphenyl)butanoylamino]cyclohexane-1-carboxamide (CID 155491944) is (1S,3S,4S)-N-cyclopropyl-3-methoxy-4-[4-(4-methoxyphenyl)butanoylamino]cyclohexane-1-carboxamide.
What is the SMILES notation for (1S,3S,4S)-N-cyclopropyl-3-methoxy-4-[4-(4-methoxyphenyl)butanoylamino]cyclohexane-1-carboxamide?
The canonical SMILES for (1S,3S,4S)-N-cyclopropyl-3-methoxy-4-[4-(4-methoxyphenyl)butanoylamino]cyclohexane-1-carboxamide is COc1ccc(CCCC(=O)N[C@H]2CC[C@H](C(=O)NC3CC3)C[C@@H]2OC)cc1.
What is the InChIKey of (1S,3S,4S)-N-cyclopropyl-3-methoxy-4-[4-(4-methoxyphenyl)butanoylamino]cyclohexane-1-carboxamide?
The InChIKey is AWUBZUSJYUYARQ-VDGAXYAQSA-N. The full InChI is InChI=1S/C22H32N2O4/c1-27-18-11-6-15(7-12-18)4-3-5-21(25)24-19-13-8-16(14-20(19)28-2)22(26)23-17-9-10-17/h6-7,11-12,16-17,19-20H,3-5,8-10,13-14H2,1-2H3,(H,23,26)(H,24,25)/t16-,19-,20-/m0/s1.
What are the key properties of (1S,3S,4S)-N-cyclopropyl-3-methoxy-4-[4-(4-methoxyphenyl)butanoylamino]cyclohexane-1-carboxamide?
(1S,3S,4S)-N-cyclopropyl-3-methoxy-4-[4-(4-methoxyphenyl)butanoylamino]cyclohexane-1-carboxamide has a molecular weight of 388.51 g/mol, XLogP of 2.60, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3S,4S)-N-cyclopropyl-3-methoxy-4-[4-(4-methoxyphenyl)butanoylamino]cyclohexane-1-carboxamide is sourced from PubChem (CID 155491944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).