N-(1-benzylpiperidin-4-yl)-N-[(1S)-2-hydroxy-1-(4-phenylmethoxyphenyl)ethyl]-4-pentylbenzamide

C39H46N2O3 — CID 10188703

IUPACN-(1-benzylpiperidin-4-yl)-N-[(1S)-2-hydroxy-1-(4-phenylmethoxyphenyl)ethyl]-4-pentylbenzamide
SMILESCCCCCc1ccc(C(=O)N(C2CCN(Cc3ccccc3)CC2)[C@H](CO)c2ccc(OCc3ccccc3)cc2)cc1
InChIInChI=1S/C39H46N2O3/c1-2-3-6-11-31-16-18-35(19-17-31)39(43)41(36-24-26-40(27-25-36)28-32-12-7-4-8-13-32)38(29-42)34-20-22-37(23-21-34)44-30-33-14-9-5-10-15-33/h4-5,7-10,12-23,36,38,42H,2-3,6,11,24-30H2,1H3/t38-/m1/s1
InChIKeyDPOLVFBMXAHZEW-KXQOOQHDSA-N
MW590.81 g/mol
LogP7.84
Rot. Bonds14

About N-(1-benzylpiperidin-4-yl)-N-[(1S)-2-hydroxy-1-(4-phenylmethoxyphenyl)ethyl]-4-pentylbenzamide

N-(1-benzylpiperidin-4-yl)-N-[(1S)-2-hydroxy-1-(4-phenylmethoxyphenyl)ethyl]-4-pentylbenzamide (PubChem CID 10188703) has the molecular formula C39H46N2O3 and a molecular weight of 590.81 g/mol. Its IUPAC name is N-(1-benzylpiperidin-4-yl)-N-[(1S)-2-hydroxy-1-(4-phenylmethoxyphenyl)ethyl]-4-pentylbenzamide.

Molecular Properties

Compound NameN-(1-benzylpiperidin-4-yl)-N-[(1S)-2-hydroxy-1-(4-phenylmethoxyphenyl)ethyl]-4-pentylbenzamide
PubChem CID10188703
Molecular FormulaC39H46N2O3
Molecular Weight590.81 g/mol
Exact Mass590.35
IUPAC NameN-(1-benzylpiperidin-4-yl)-N-[(1S)-2-hydroxy-1-(4-phenylmethoxyphenyl)ethyl]-4-pentylbenzamide
SMILESCCCCCc1ccc(C(=O)N(C2CCN(Cc3ccccc3)CC2)[C@H](CO)c2ccc(OCc3ccccc3)cc2)cc1
InChIInChI=1S/C39H46N2O3/c1-2-3-6-11-31-16-18-35(19-17-31)39(43)41(36-24-26-40(27-25-36)28-32-12-7-4-8-13-32)38(29-42)34-20-22-37(23-21-34)44-30-33-14-9-5-10-15-33/h4-5,7-10,12-23,36,38,42H,2-3,6,11,24-30H2,1H3/t38-/m1/s1
InChIKeyDPOLVFBMXAHZEW-KXQOOQHDSA-N
XLogP7.84
TPSA53.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500590.81
LogP ≤ 57.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-(1-benzylpiperidin-4-yl)-N-(naphthalen-2-ylmethyl)-4-pentylbenzamide
CID 10300867
N-(1-benzylazepan-4-yl)-4-pentyl-N-[(4-phenylphenyl)methyl]benzamide
CID 10187349
N-[2-(3,5-difluorophenyl)-1-[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]ethyl]-4-pentyl-N-(4-phenylbutyl)benzamide
CID 10009626
N-[5-(2-aminoethyl)nonan-5-yl]-4-pentyl-N-[(4-phenylmethoxyphenyl)methyl]benzamide
CID 70022493
N-(1-benzylpiperidin-4-yl)-4-pentyl-N-[(4-thiophen-2-ylphenyl)methyl]benzamide
CID 10230477
1-[[4-(diethylamino)phenyl]methyl]-N-octyl-N-(4-phenylmethoxyphenyl)piperidin-4-amine
CID 71495398
N-(1-benzylpiperidin-4-yl)-4-phenylmethoxybenzamide
CID 17176526
ethyl 1-[(4-phenylmethoxyphenyl)methyl]piperidine-4-carboxylate;oxalic acid
CID 23724214
1-[4-[(4-pentylphenyl)methoxy]phenyl]ethanol
CID 139765630
N,N-diethyl-4-phenylmethoxybenzamide
CID 4958372
N-(1-methoxypropan-2-yl)-1-[(4-phenylmethoxyphenyl)methyl]piperidine-4-carboxamide
CID 51361898
N-[[4-[benzyl(methyl)amino]phenyl]methyl]-4-pentyl-N-[1-(pyridin-2-ylmethyl)piperidin-4-yl]benzamide
CID 11365179

Frequently Asked Questions

What is the IUPAC name of N-(1-benzylpiperidin-4-yl)-N-[(1S)-2-hydroxy-1-(4-phenylmethoxyphenyl)ethyl]-4-pentylbenzamide?
The IUPAC name of N-(1-benzylpiperidin-4-yl)-N-[(1S)-2-hydroxy-1-(4-phenylmethoxyphenyl)ethyl]-4-pentylbenzamide (CID 10188703) is N-(1-benzylpiperidin-4-yl)-N-[(1S)-2-hydroxy-1-(4-phenylmethoxyphenyl)ethyl]-4-pentylbenzamide.
What is the SMILES notation for N-(1-benzylpiperidin-4-yl)-N-[(1S)-2-hydroxy-1-(4-phenylmethoxyphenyl)ethyl]-4-pentylbenzamide?
The canonical SMILES for N-(1-benzylpiperidin-4-yl)-N-[(1S)-2-hydroxy-1-(4-phenylmethoxyphenyl)ethyl]-4-pentylbenzamide is CCCCCc1ccc(C(=O)N(C2CCN(Cc3ccccc3)CC2)[C@H](CO)c2ccc(OCc3ccccc3)cc2)cc1.
What is the InChIKey of N-(1-benzylpiperidin-4-yl)-N-[(1S)-2-hydroxy-1-(4-phenylmethoxyphenyl)ethyl]-4-pentylbenzamide?
The InChIKey is DPOLVFBMXAHZEW-KXQOOQHDSA-N. The full InChI is InChI=1S/C39H46N2O3/c1-2-3-6-11-31-16-18-35(19-17-31)39(43)41(36-24-26-40(27-25-36)28-32-12-7-4-8-13-32)38(29-42)34-20-22-37(23-21-34)44-30-33-14-9-5-10-15-33/h4-5,7-10,12-23,36,38,42H,2-3,6,11,24-30H2,1H3/t38-/m1/s1.
What are the key properties of N-(1-benzylpiperidin-4-yl)-N-[(1S)-2-hydroxy-1-(4-phenylmethoxyphenyl)ethyl]-4-pentylbenzamide?
N-(1-benzylpiperidin-4-yl)-N-[(1S)-2-hydroxy-1-(4-phenylmethoxyphenyl)ethyl]-4-pentylbenzamide has a molecular weight of 590.81 g/mol, XLogP of 7.84, 14 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-benzylpiperidin-4-yl)-N-[(1S)-2-hydroxy-1-(4-phenylmethoxyphenyl)ethyl]-4-pentylbenzamide is sourced from PubChem (CID 10188703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).