N-[(2S)-2-[(2-bromophenyl)methyl]-3-hydroxypropyl]cyclohexanecarboxamide

C17H24BrNO2 — CID 100634985

IUPACN-[(2S)-2-[(2-bromophenyl)methyl]-3-hydroxypropyl]cyclohexanecarboxamide
SMILESO=C(NC[C@@H](CO)Cc1ccccc1Br)C1CCCCC1
InChIInChI=1S/C17H24BrNO2/c18-16-9-5-4-8-15(16)10-13(12-20)11-19-17(21)14-6-2-1-3-7-14/h4-5,8-9,13-14,20H,1-3,6-7,10-12H2,(H,19,21)/t13-/m0/s1
InChIKeyDRQRFXCVOLGISD-ZDUSSCGKSA-N
MW354.29 g/mol
LogP3.30
Rot. Bonds6

About N-[(2S)-2-[(2-bromophenyl)methyl]-3-hydroxypropyl]cyclohexanecarboxamide

N-[(2S)-2-[(2-bromophenyl)methyl]-3-hydroxypropyl]cyclohexanecarboxamide (PubChem CID 100634985) has the molecular formula C17H24BrNO2 and a molecular weight of 354.29 g/mol. Its IUPAC name is N-[(2S)-2-[(2-bromophenyl)methyl]-3-hydroxypropyl]cyclohexanecarboxamide.

Molecular Properties

Compound NameN-[(2S)-2-[(2-bromophenyl)methyl]-3-hydroxypropyl]cyclohexanecarboxamide
PubChem CID100634985
Molecular FormulaC17H24BrNO2
Molecular Weight354.29 g/mol
Exact Mass353.10
IUPAC NameN-[(2S)-2-[(2-bromophenyl)methyl]-3-hydroxypropyl]cyclohexanecarboxamide
SMILESO=C(NC[C@@H](CO)Cc1ccccc1Br)C1CCCCC1
InChIInChI=1S/C17H24BrNO2/c18-16-9-5-4-8-15(16)10-13(12-20)11-19-17(21)14-6-2-1-3-7-14/h4-5,8-9,13-14,20H,1-3,6-7,10-12H2,(H,19,21)/t13-/m0/s1
InChIKeyDRQRFXCVOLGISD-ZDUSSCGKSA-N
XLogP3.30
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.29
LogP ≤ 53.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

N-[(2S)-2-(cyclopentylmethyl)-3-hydroxypropyl]cyclopentanecarboxamide
CID 100701569
N-(2-bromo-2-phenylethyl)cyclohexanecarboxamide
CID 113274135
N-[(2R)-2-[(2-bromophenyl)methyl]-3-hydroxypropyl]-2-(4-methoxyphenyl)acetamide
CID 100635063
N-[(2-hydroxyphenyl)methyl]cyclopentanecarboxamide
CID 110470991
N-[(2S)-2-hydroxy-2-phenylethyl]cyclopentanecarboxamide
CID 93032915
N-[2-(hydroxymethyl)-3-pyridin-2-ylpropyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-2-carboxamide
CID 109478271
3-(2-bromophenyl)-2-(2-hydroxycycloheptyl)propanoic acid
CID 79418747
2-[(cyclooctanecarbonylamino)methyl]-3-(2-methoxyphenyl)propanoic acid
CID 120533111
[2-(2-bromophenyl)-1-cyclohexylethyl]hydrazine
CID 105201966
3-(2-bromophenyl)-1-cyclohexyl-1-hydroxypropan-2-one
CID 103457619
N-[2-(dimethylamino)-2-phenylethyl]cyclohexanecarboxamide
CID 45001445
(3S)-N-[(2-bromophenyl)methyl]piperidine-3-carboxamide
CID 81141738

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-2-[(2-bromophenyl)methyl]-3-hydroxypropyl]cyclohexanecarboxamide?
The IUPAC name of N-[(2S)-2-[(2-bromophenyl)methyl]-3-hydroxypropyl]cyclohexanecarboxamide (CID 100634985) is N-[(2S)-2-[(2-bromophenyl)methyl]-3-hydroxypropyl]cyclohexanecarboxamide.
What is the SMILES notation for N-[(2S)-2-[(2-bromophenyl)methyl]-3-hydroxypropyl]cyclohexanecarboxamide?
The canonical SMILES for N-[(2S)-2-[(2-bromophenyl)methyl]-3-hydroxypropyl]cyclohexanecarboxamide is O=C(NC[C@@H](CO)Cc1ccccc1Br)C1CCCCC1.
What is the InChIKey of N-[(2S)-2-[(2-bromophenyl)methyl]-3-hydroxypropyl]cyclohexanecarboxamide?
The InChIKey is DRQRFXCVOLGISD-ZDUSSCGKSA-N. The full InChI is InChI=1S/C17H24BrNO2/c18-16-9-5-4-8-15(16)10-13(12-20)11-19-17(21)14-6-2-1-3-7-14/h4-5,8-9,13-14,20H,1-3,6-7,10-12H2,(H,19,21)/t13-/m0/s1.
What are the key properties of N-[(2S)-2-[(2-bromophenyl)methyl]-3-hydroxypropyl]cyclohexanecarboxamide?
N-[(2S)-2-[(2-bromophenyl)methyl]-3-hydroxypropyl]cyclohexanecarboxamide has a molecular weight of 354.29 g/mol, XLogP of 3.30, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-2-[(2-bromophenyl)methyl]-3-hydroxypropyl]cyclohexanecarboxamide is sourced from PubChem (CID 100634985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).