(3S)-N-[(4-chlorophenyl)methyl]-3-(hydroxymethyl)-3-(3-methoxypropyl)piperidine-1-carboxamide

C18H27ClN2O3 — CID 97132051

IUPAC(3S)-N-[(4-chlorophenyl)methyl]-3-(hydroxymethyl)-3-(3-methoxypropyl)piperidine-1-carboxamide
SMILESCOCCC[C@@]1(CO)CCCN(C(=O)NCc2ccc(Cl)cc2)C1
InChIInChI=1S/C18H27ClN2O3/c1-24-11-3-9-18(14-22)8-2-10-21(13-18)17(23)20-12-15-4-6-16(19)7-5-15/h4-7,22H,2-3,8-14H2,1H3,(H,20,23)/t18-/m0/s1
InChIKeyXGCIEOLDHATWOI-SFHVURJKSA-N
MW354.88 g/mol
LogP3.05
Rot. Bonds7

About (3S)-N-[(4-chlorophenyl)methyl]-3-(hydroxymethyl)-3-(3-methoxypropyl)piperidine-1-carboxamide

(3S)-N-[(4-chlorophenyl)methyl]-3-(hydroxymethyl)-3-(3-methoxypropyl)piperidine-1-carboxamide (PubChem CID 97132051) has the molecular formula C18H27ClN2O3 and a molecular weight of 354.88 g/mol. Its IUPAC name is (3S)-N-[(4-chlorophenyl)methyl]-3-(hydroxymethyl)-3-(3-methoxypropyl)piperidine-1-carboxamide.

Molecular Properties

Compound Name(3S)-N-[(4-chlorophenyl)methyl]-3-(hydroxymethyl)-3-(3-methoxypropyl)piperidine-1-carboxamide
PubChem CID97132051
Molecular FormulaC18H27ClN2O3
Molecular Weight354.88 g/mol
Exact Mass354.17
IUPAC Name(3S)-N-[(4-chlorophenyl)methyl]-3-(hydroxymethyl)-3-(3-methoxypropyl)piperidine-1-carboxamide
SMILESCOCCC[C@@]1(CO)CCCN(C(=O)NCc2ccc(Cl)cc2)C1
InChIInChI=1S/C18H27ClN2O3/c1-24-11-3-9-18(14-22)8-2-10-21(13-18)17(23)20-12-15-4-6-16(19)7-5-15/h4-7,22H,2-3,8-14H2,1H3,(H,20,23)/t18-/m0/s1
InChIKeyXGCIEOLDHATWOI-SFHVURJKSA-N
XLogP3.05
TPSA61.80 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.88
LogP ≤ 53.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(3R)-N-[(4-chlorophenyl)methyl]-3-(hydroxymethyl)-3-(2-methoxyethyl)piperidine-1-carboxamide
CID 97151417
(5-chlorofuran-2-yl)-[(3R)-3-(hydroxymethyl)-3-(3-methoxypropyl)piperidin-1-yl]methanone
CID 97150459
N-[(4-chlorophenyl)methyl]-4-(2-methoxyethyl)piperazine-1-carboxamide
CID 113104912
[2-[(3R)-3-(hydroxymethyl)-3-(3-methoxypropyl)piperidin-1-yl]-2-oxoethyl]urea
CID 97136708
4-[[[3-benzyl-3-(hydroxymethyl)piperidine-1-carbonyl]amino]methyl]benzoic acid
CID 122020119
(3S)-3-(cyclopropylmethyl)-N-[(4-fluorophenyl)methyl]-3-(hydroxymethyl)piperidine-1-carboxamide
CID 97133998
(4R)-N-[(4-chlorophenyl)methyl]-4-hydroxy-3,3,4-trimethylpiperidine-1-carboxamide
CID 133125563
[3-(hydroxymethyl)-3-(3-methoxypropyl)piperidin-1-yl]-[2-(methylamino)pyrimidin-5-yl]methanone
CID 72932601
[1-(2-fluorophenyl)cyclopropyl]-[(3R)-3-(hydroxymethyl)-3-(3-methoxypropyl)piperidin-1-yl]methanone
CID 97131354
(5-chloro-2-methoxyphenyl)-[(3S)-3-(hydroxymethyl)-3-(2-methoxyethyl)piperidin-1-yl]methanone
CID 97142593
(3R)-N-[(4-cyanophenyl)methyl]-3-[(dimethylamino)methyl]-3-(hydroxymethyl)piperidine-1-carboxamide
CID 125435428
N-[(4-chlorophenyl)methyl]-3-(methoxymethyl)piperidine-1-carboxamide
CID 90505510

Frequently Asked Questions

What is the IUPAC name of (3S)-N-[(4-chlorophenyl)methyl]-3-(hydroxymethyl)-3-(3-methoxypropyl)piperidine-1-carboxamide?
The IUPAC name of (3S)-N-[(4-chlorophenyl)methyl]-3-(hydroxymethyl)-3-(3-methoxypropyl)piperidine-1-carboxamide (CID 97132051) is (3S)-N-[(4-chlorophenyl)methyl]-3-(hydroxymethyl)-3-(3-methoxypropyl)piperidine-1-carboxamide.
What is the SMILES notation for (3S)-N-[(4-chlorophenyl)methyl]-3-(hydroxymethyl)-3-(3-methoxypropyl)piperidine-1-carboxamide?
The canonical SMILES for (3S)-N-[(4-chlorophenyl)methyl]-3-(hydroxymethyl)-3-(3-methoxypropyl)piperidine-1-carboxamide is COCCC[C@@]1(CO)CCCN(C(=O)NCc2ccc(Cl)cc2)C1.
What is the InChIKey of (3S)-N-[(4-chlorophenyl)methyl]-3-(hydroxymethyl)-3-(3-methoxypropyl)piperidine-1-carboxamide?
The InChIKey is XGCIEOLDHATWOI-SFHVURJKSA-N. The full InChI is InChI=1S/C18H27ClN2O3/c1-24-11-3-9-18(14-22)8-2-10-21(13-18)17(23)20-12-15-4-6-16(19)7-5-15/h4-7,22H,2-3,8-14H2,1H3,(H,20,23)/t18-/m0/s1.
What are the key properties of (3S)-N-[(4-chlorophenyl)methyl]-3-(hydroxymethyl)-3-(3-methoxypropyl)piperidine-1-carboxamide?
(3S)-N-[(4-chlorophenyl)methyl]-3-(hydroxymethyl)-3-(3-methoxypropyl)piperidine-1-carboxamide has a molecular weight of 354.88 g/mol, XLogP of 3.05, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-[(4-chlorophenyl)methyl]-3-(hydroxymethyl)-3-(3-methoxypropyl)piperidine-1-carboxamide is sourced from PubChem (CID 97132051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).