trans-(1S,2R)-N-(3-ethylphenyl)-2-octylcyclopropane-1-carboxamide

C20H31NO — CID 98156017

IUPACtrans-(1S,2R)-N-(3-ethylphenyl)-2-octylcyclopropane-1-carboxamide
SMILESCCCCCCCC[C@@H]1C[C@@H]1C(=O)Nc1cccc(CC)c1
InChIInChI=1S/C20H31NO/c1-3-5-6-7-8-9-12-17-15-19(17)20(22)21-18-13-10-11-16(4-2)14-18/h10-11,13-14,17,19H,3-9,12,15H2,1-2H3,(H,21,22)/t17-,19+/m1/s1
InChIKeyCCZINWJAVMHNRR-MJGOQNOKSA-N
MW301.47 g/mol
LogP5.57
Rot. Bonds10

About trans-(1S,2R)-N-(3-ethylphenyl)-2-octylcyclopropane-1-carboxamide

trans-(1S,2R)-N-(3-ethylphenyl)-2-octylcyclopropane-1-carboxamide (PubChem CID 98156017) has the molecular formula C20H31NO and a molecular weight of 301.47 g/mol. Its IUPAC name is trans-(1S,2R)-N-(3-ethylphenyl)-2-octylcyclopropane-1-carboxamide.

Molecular Properties

Compound Nametrans-(1S,2R)-N-(3-ethylphenyl)-2-octylcyclopropane-1-carboxamide
PubChem CID98156017
Molecular FormulaC20H31NO
Molecular Weight301.47 g/mol
Exact Mass301.24
IUPAC Nametrans-(1S,2R)-N-(3-ethylphenyl)-2-octylcyclopropane-1-carboxamide
SMILESCCCCCCCC[C@@H]1C[C@@H]1C(=O)Nc1cccc(CC)c1
InChIInChI=1S/C20H31NO/c1-3-5-6-7-8-9-12-17-15-19(17)20(22)21-18-13-10-11-16(4-2)14-18/h10-11,13-14,17,19H,3-9,12,15H2,1-2H3,(H,21,22)/t17-,19+/m1/s1
InChIKeyCCZINWJAVMHNRR-MJGOQNOKSA-N
XLogP5.57
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds10
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500301.47
LogP ≤ 55.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

N-(4-bromophenyl)-2-octylcyclopropane-1-carboxamide
CID 171978642
2-hydroxy-5-[(2-octylcyclopropanecarbonyl)amino]benzoic acid
CID 46500949
2-[(3-ethylphenyl)carbamoyl]-4-methylcyclopentane-1-carboxylic acid
CID 114390366
cis-(1R,2R)-N-benzyl-2-octylcyclopropane-1-carboxamide
CID 98220206
cis-(1R,2S)-2-[(3-ethylphenyl)carbamoyl]cyclohexane-1-carboxylic acid
CID 844851
N-(3-ethylphenyl)decanamide
CID 4053743
N-octyl-4-[[(1R,2R)-2-octylcyclopropanecarbonyl]amino]benzamide
CID 98044630
cis-(1R,2R)-2-butyl-N-[5-[[(1R,2S)-2-butylcyclopropanecarbonyl]amino]naphthalen-1-yl]cyclopropane-1-carboxamide
CID 7430895
1-butyl-3-(3-ethylphenyl)-1-methylurea
CID 5202320
1-(3-ethylphenyl)-2-(2-propylcyclopropyl)guanidine
CID 111822761
N-(3-ethylphenyl)acetamide;N-propylbutan-1-amine
CID 70391748
3-(cyclopropanecarbonylamino)-N-(3-ethylphenyl)benzamide
CID 32736931

Frequently Asked Questions

What is the IUPAC name of trans-(1S,2R)-N-(3-ethylphenyl)-2-octylcyclopropane-1-carboxamide?
The IUPAC name of trans-(1S,2R)-N-(3-ethylphenyl)-2-octylcyclopropane-1-carboxamide (CID 98156017) is trans-(1S,2R)-N-(3-ethylphenyl)-2-octylcyclopropane-1-carboxamide.
What is the SMILES notation for trans-(1S,2R)-N-(3-ethylphenyl)-2-octylcyclopropane-1-carboxamide?
The canonical SMILES for trans-(1S,2R)-N-(3-ethylphenyl)-2-octylcyclopropane-1-carboxamide is CCCCCCCC[C@@H]1C[C@@H]1C(=O)Nc1cccc(CC)c1.
What is the InChIKey of trans-(1S,2R)-N-(3-ethylphenyl)-2-octylcyclopropane-1-carboxamide?
The InChIKey is CCZINWJAVMHNRR-MJGOQNOKSA-N. The full InChI is InChI=1S/C20H31NO/c1-3-5-6-7-8-9-12-17-15-19(17)20(22)21-18-13-10-11-16(4-2)14-18/h10-11,13-14,17,19H,3-9,12,15H2,1-2H3,(H,21,22)/t17-,19+/m1/s1.
What are the key properties of trans-(1S,2R)-N-(3-ethylphenyl)-2-octylcyclopropane-1-carboxamide?
trans-(1S,2R)-N-(3-ethylphenyl)-2-octylcyclopropane-1-carboxamide has a molecular weight of 301.47 g/mol, XLogP of 5.57, 10 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1S,2R)-N-(3-ethylphenyl)-2-octylcyclopropane-1-carboxamide is sourced from PubChem (CID 98156017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).