N-[4-[2-[(3S)-3-methylpiperidin-1-yl]ethoxy]phenyl]-1-phenylcyclohexane-1-carboxamide

C27H36N2O2 — CID 100669431

IUPACN-[4-[2-[(3S)-3-methylpiperidin-1-yl]ethoxy]phenyl]-1-phenylcyclohexane-1-carboxamide
SMILESC[C@H]1CCCN(CCOc2ccc(NC(=O)C3(c4ccccc4)CCCCC3)cc2)C1
InChIInChI=1S/C27H36N2O2/c1-22-9-8-18-29(21-22)19-20-31-25-14-12-24(13-15-25)28-26(30)27(16-6-3-7-17-27)23-10-4-2-5-11-23/h2,4-5,10-15,22H,3,6-9,16-21H2,1H3,(H,28,30)/t22-/m0/s1
InChIKeyNCYUACLXDJQWKA-QFIPXVFZSA-N
MW420.60 g/mol
LogP5.64
Rot. Bonds7

About N-[4-[2-[(3S)-3-methylpiperidin-1-yl]ethoxy]phenyl]-1-phenylcyclohexane-1-carboxamide

N-[4-[2-[(3S)-3-methylpiperidin-1-yl]ethoxy]phenyl]-1-phenylcyclohexane-1-carboxamide (PubChem CID 100669431) has the molecular formula C27H36N2O2 and a molecular weight of 420.60 g/mol. Its IUPAC name is N-[4-[2-[(3S)-3-methylpiperidin-1-yl]ethoxy]phenyl]-1-phenylcyclohexane-1-carboxamide.

Molecular Properties

Compound NameN-[4-[2-[(3S)-3-methylpiperidin-1-yl]ethoxy]phenyl]-1-phenylcyclohexane-1-carboxamide
PubChem CID100669431
Molecular FormulaC27H36N2O2
Molecular Weight420.60 g/mol
Exact Mass420.28
IUPAC NameN-[4-[2-[(3S)-3-methylpiperidin-1-yl]ethoxy]phenyl]-1-phenylcyclohexane-1-carboxamide
SMILESC[C@H]1CCCN(CCOc2ccc(NC(=O)C3(c4ccccc4)CCCCC3)cc2)C1
InChIInChI=1S/C27H36N2O2/c1-22-9-8-18-29(21-22)19-20-31-25-14-12-24(13-15-25)28-26(30)27(16-6-3-7-17-27)23-10-4-2-5-11-23/h2,4-5,10-15,22H,3,6-9,16-21H2,1H3,(H,28,30)/t22-/m0/s1
InChIKeyNCYUACLXDJQWKA-QFIPXVFZSA-N
XLogP5.64
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.60
LogP ≤ 55.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(4-methoxyphenyl)-N-[4-[2-[(3R)-3-methylpiperidin-1-yl]ethoxy]phenyl]cyclohexane-1-carboxamide
CID 100678357
1-(4-methoxyphenyl)-N-[4-[2-[(3S)-3-methylpiperidin-1-yl]ethoxy]phenyl]cyclopentane-1-carboxamide
CID 125061190
N-[4-[2-(azepan-1-yl)ethoxy]phenyl]-1-phenylcyclohexane-1-carboxamide
CID 100669515
1-(4-methylphenyl)-N-[4-[3-(3-methylpiperidin-1-yl)propoxy]phenyl]cyclopentane-1-carboxamide
CID 133179633
1-(4-methoxyphenyl)-N-[4-[3-[(3S)-3-methylpiperidin-1-yl]propoxy]phenyl]cyclopentane-1-carboxamide
CID 125060336
N-[4-[3-(azepan-1-yl)propoxy]phenyl]-1-phenylcyclopentane-1-carboxamide
CID 100658483
1-ethoxy-N-[4-[2-[(3R)-3-methylpiperidin-1-yl]ethoxy]phenyl]cyclohexane-1-carboxamide
CID 100730573
N-[4-[2-[(3S,5S)-3,5-dimethylpiperidin-1-yl]ethoxy]phenyl]-4-phenyloxane-4-carboxamide
CID 100679219
N-[4-[2-(3-methylpiperidin-1-yl)ethoxy]phenyl]-1-propoxycyclopentane-1-carboxamide
CID 133246343
N-[4-[2-(3,5-dimethylpiperidin-1-yl)ethoxy]phenyl]-1-(4-methoxyphenyl)cyclopentane-1-carboxamide
CID 133188335
N-[4-[2-[(3R,5R)-3,5-dimethylpiperidin-1-yl]ethoxy]phenyl]-1-(4-methoxyphenyl)cyclopentane-1-carboxamide
CID 100668537
1-methyl-N-[4-[3-[(3R)-3-methylpiperidin-1-yl]propoxy]phenyl]cyclopentane-1-carboxamide
CID 100692055

Frequently Asked Questions

What is the IUPAC name of N-[4-[2-[(3S)-3-methylpiperidin-1-yl]ethoxy]phenyl]-1-phenylcyclohexane-1-carboxamide?
The IUPAC name of N-[4-[2-[(3S)-3-methylpiperidin-1-yl]ethoxy]phenyl]-1-phenylcyclohexane-1-carboxamide (CID 100669431) is N-[4-[2-[(3S)-3-methylpiperidin-1-yl]ethoxy]phenyl]-1-phenylcyclohexane-1-carboxamide.
What is the SMILES notation for N-[4-[2-[(3S)-3-methylpiperidin-1-yl]ethoxy]phenyl]-1-phenylcyclohexane-1-carboxamide?
The canonical SMILES for N-[4-[2-[(3S)-3-methylpiperidin-1-yl]ethoxy]phenyl]-1-phenylcyclohexane-1-carboxamide is C[C@H]1CCCN(CCOc2ccc(NC(=O)C3(c4ccccc4)CCCCC3)cc2)C1.
What is the InChIKey of N-[4-[2-[(3S)-3-methylpiperidin-1-yl]ethoxy]phenyl]-1-phenylcyclohexane-1-carboxamide?
The InChIKey is NCYUACLXDJQWKA-QFIPXVFZSA-N. The full InChI is InChI=1S/C27H36N2O2/c1-22-9-8-18-29(21-22)19-20-31-25-14-12-24(13-15-25)28-26(30)27(16-6-3-7-17-27)23-10-4-2-5-11-23/h2,4-5,10-15,22H,3,6-9,16-21H2,1H3,(H,28,30)/t22-/m0/s1.
What are the key properties of N-[4-[2-[(3S)-3-methylpiperidin-1-yl]ethoxy]phenyl]-1-phenylcyclohexane-1-carboxamide?
N-[4-[2-[(3S)-3-methylpiperidin-1-yl]ethoxy]phenyl]-1-phenylcyclohexane-1-carboxamide has a molecular weight of 420.60 g/mol, XLogP of 5.64, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[2-[(3S)-3-methylpiperidin-1-yl]ethoxy]phenyl]-1-phenylcyclohexane-1-carboxamide is sourced from PubChem (CID 100669431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).