trans-(1R,2S)-N-[2-(2-bromophenyl)ethyl]-2-propan-2-ylcyclohexane-1-carboxamide

C18H26BrNO — CID 71012118

IUPACtrans-(1R,2S)-N-[2-(2-bromophenyl)ethyl]-2-propan-2-ylcyclohexane-1-carboxamide
SMILESCC(C)[C@@H]1CCCC[C@H]1C(=O)NCCc1ccccc1Br
InChIInChI=1S/C18H26BrNO/c1-13(2)15-8-4-5-9-16(15)18(21)20-12-11-14-7-3-6-10-17(14)19/h3,6-7,10,13,15-16H,4-5,8-9,11-12H2,1-2H3,(H,20,21)/t15-,16+/m0/s1
InChIKeyQPCPNVPNZHLSPR-JKSUJKDBSA-N
MW352.32 g/mol
LogP4.57
Rot. Bonds5

About trans-(1R,2S)-N-[2-(2-bromophenyl)ethyl]-2-propan-2-ylcyclohexane-1-carboxamide

trans-(1R,2S)-N-[2-(2-bromophenyl)ethyl]-2-propan-2-ylcyclohexane-1-carboxamide (PubChem CID 71012118) has the molecular formula C18H26BrNO and a molecular weight of 352.32 g/mol. Its IUPAC name is trans-(1R,2S)-N-[2-(2-bromophenyl)ethyl]-2-propan-2-ylcyclohexane-1-carboxamide.

Molecular Properties

Compound Nametrans-(1R,2S)-N-[2-(2-bromophenyl)ethyl]-2-propan-2-ylcyclohexane-1-carboxamide
PubChem CID71012118
Molecular FormulaC18H26BrNO
Molecular Weight352.32 g/mol
Exact Mass351.12
IUPAC Nametrans-(1R,2S)-N-[2-(2-bromophenyl)ethyl]-2-propan-2-ylcyclohexane-1-carboxamide
SMILESCC(C)[C@@H]1CCCC[C@H]1C(=O)NCCc1ccccc1Br
InChIInChI=1S/C18H26BrNO/c1-13(2)15-8-4-5-9-16(15)18(21)20-12-11-14-7-3-6-10-17(14)19/h3,6-7,10,13,15-16H,4-5,8-9,11-12H2,1-2H3,(H,20,21)/t15-,16+/m0/s1
InChIKeyQPCPNVPNZHLSPR-JKSUJKDBSA-N
XLogP4.57
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.32
LogP ≤ 54.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

N-[2-(2-bromophenyl)ethyl]-5-methyl-2-propan-2-ylcyclohexane-1-carboxamide
CID 66831515
cis-(1R,2S)-N-[2-(2-bromophenyl)ethyl]-2-methylcyclopropane-1-carboxamide
CID 95287116
trans-(1R,5R)-N-[2-(2-chlorophenyl)ethyl]-5-methyl-2-propan-2-ylcyclohexane-1-carboxamide
CID 67477186
N-[2-(2-bromophenyl)ethyl]-4-oxocyclohexane-1-carboxamide
CID 115150493
N-[2-(2-bromophenyl)ethyl]-2-methylpiperidine-1-carboxamide
CID 48964058
methyl 2-[2-[[(1R,2S)-5-methyl-2-propan-2-ylcyclohexanecarbonyl]amino]ethyl]benzoate
CID 167121819
N-[2-(2-bromophenyl)ethyl]-3-methylsulfanylpropanamide
CID 71935204
(2S)-N-[2-(2-bromophenyl)ethyl]-2-(carbamoylamino)propanamide
CID 95312924
4-amino-N-[2-(2-bromophenyl)ethyl]-2-methylbutanamide
CID 115156135
5-methyl-N-(2-phenylethyl)-2-propan-2-ylcyclohexane-1-carboxamide
CID 68625601
N-[2-(2-bromophenyl)ethyl]-3-(1-hydroxyethyl)pyrrolidine-1-carboxamide
CID 86788748
1-[2-(2-bromophenyl)ethyl]-3-(cyanomethyl)urea
CID 108864921

Frequently Asked Questions

What is the IUPAC name of trans-(1R,2S)-N-[2-(2-bromophenyl)ethyl]-2-propan-2-ylcyclohexane-1-carboxamide?
The IUPAC name of trans-(1R,2S)-N-[2-(2-bromophenyl)ethyl]-2-propan-2-ylcyclohexane-1-carboxamide (CID 71012118) is trans-(1R,2S)-N-[2-(2-bromophenyl)ethyl]-2-propan-2-ylcyclohexane-1-carboxamide.
What is the SMILES notation for trans-(1R,2S)-N-[2-(2-bromophenyl)ethyl]-2-propan-2-ylcyclohexane-1-carboxamide?
The canonical SMILES for trans-(1R,2S)-N-[2-(2-bromophenyl)ethyl]-2-propan-2-ylcyclohexane-1-carboxamide is CC(C)[C@@H]1CCCC[C@H]1C(=O)NCCc1ccccc1Br.
What is the InChIKey of trans-(1R,2S)-N-[2-(2-bromophenyl)ethyl]-2-propan-2-ylcyclohexane-1-carboxamide?
The InChIKey is QPCPNVPNZHLSPR-JKSUJKDBSA-N. The full InChI is InChI=1S/C18H26BrNO/c1-13(2)15-8-4-5-9-16(15)18(21)20-12-11-14-7-3-6-10-17(14)19/h3,6-7,10,13,15-16H,4-5,8-9,11-12H2,1-2H3,(H,20,21)/t15-,16+/m0/s1.
What are the key properties of trans-(1R,2S)-N-[2-(2-bromophenyl)ethyl]-2-propan-2-ylcyclohexane-1-carboxamide?
trans-(1R,2S)-N-[2-(2-bromophenyl)ethyl]-2-propan-2-ylcyclohexane-1-carboxamide has a molecular weight of 352.32 g/mol, XLogP of 4.57, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1R,2S)-N-[2-(2-bromophenyl)ethyl]-2-propan-2-ylcyclohexane-1-carboxamide is sourced from PubChem (CID 71012118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).