N-butan-2-yl-1-(phenylcarbamoylamino)cyclohexane-1-carboxamide

C18H27N3O2 — CID 3221292

IUPACN-butan-2-yl-1-(phenylcarbamoylamino)cyclohexane-1-carboxamide
SMILESCCC(C)NC(=O)C1(NC(=O)Nc2ccccc2)CCCCC1
InChIInChI=1S/C18H27N3O2/c1-3-14(2)19-16(22)18(12-8-5-9-13-18)21-17(23)20-15-10-6-4-7-11-15/h4,6-7,10-11,14H,3,5,8-9,12-13H2,1-2H3,(H,19,22)(H2,20,21,23)
InChIKeyPRBDKFKVKYELRD-UHFFFAOYSA-N
MW317.43 g/mol
LogP3.43
Rot. Bonds5

About N-butan-2-yl-1-(phenylcarbamoylamino)cyclohexane-1-carboxamide

N-butan-2-yl-1-(phenylcarbamoylamino)cyclohexane-1-carboxamide (PubChem CID 3221292) has the molecular formula C18H27N3O2 and a molecular weight of 317.43 g/mol. Its IUPAC name is N-butan-2-yl-1-(phenylcarbamoylamino)cyclohexane-1-carboxamide.

Molecular Properties

Compound NameN-butan-2-yl-1-(phenylcarbamoylamino)cyclohexane-1-carboxamide
PubChem CID3221292
Molecular FormulaC18H27N3O2
Molecular Weight317.43 g/mol
Exact Mass317.21
IUPAC NameN-butan-2-yl-1-(phenylcarbamoylamino)cyclohexane-1-carboxamide
SMILESCCC(C)NC(=O)C1(NC(=O)Nc2ccccc2)CCCCC1
InChIInChI=1S/C18H27N3O2/c1-3-14(2)19-16(22)18(12-8-5-9-13-18)21-17(23)20-15-10-6-4-7-11-15/h4,6-7,10-11,14H,3,5,8-9,12-13H2,1-2H3,(H,19,22)(H2,20,21,23)
InChIKeyPRBDKFKVKYELRD-UHFFFAOYSA-N
XLogP3.43
TPSA70.23 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.43
LogP ≤ 53.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Related Compounds

1-acetamido-N-butan-2-ylcyclohexane-1-carboxamide
CID 47345116
1-(4-acetamidophenyl)-N-[(2R)-butan-2-yl]cyclohexane-1-carboxamide
CID 95086493
N-[(2R)-butan-2-yl]-4-(phenylcarbamoylamino)benzamide
CID 42427532
1-[4-(butan-2-ylamino)phenyl]-3-phenylurea
CID 112980502
1-[(3-propan-2-ylphenyl)carbamoylamino]cyclopentane-1-carboxylic acid
CID 61196688
1-[1-(4-hydroxypiperidine-1-carbonyl)cyclohexyl]-3-phenylurea
CID 6487848
(2R)-2-[[1-(benzylcarbamoylamino)cyclopentanecarbonyl]amino]-4-methylpentanoic acid
CID 119364123
1-[(4-fluorophenyl)carbamoylamino]cycloheptane-1-carboxylic acid
CID 43163270
1-(1-ethynylcyclohexyl)-3-phenylurea
CID 2806516
1-[(4-bromophenyl)carbamoylamino]cyclohexane-1-carboxylic acid
CID 61190823
(2S)-3-methyl-2-[[1-(phenylmethoxycarbonylamino)cyclohexanecarbonyl]amino]butanoic acid
CID 24740123
1-[(3-carbamoylphenyl)carbamoylamino]cyclopentane-1-carboxylic acid
CID 107809508

Frequently Asked Questions

What is the IUPAC name of N-butan-2-yl-1-(phenylcarbamoylamino)cyclohexane-1-carboxamide?
The IUPAC name of N-butan-2-yl-1-(phenylcarbamoylamino)cyclohexane-1-carboxamide (CID 3221292) is N-butan-2-yl-1-(phenylcarbamoylamino)cyclohexane-1-carboxamide.
What is the SMILES notation for N-butan-2-yl-1-(phenylcarbamoylamino)cyclohexane-1-carboxamide?
The canonical SMILES for N-butan-2-yl-1-(phenylcarbamoylamino)cyclohexane-1-carboxamide is CCC(C)NC(=O)C1(NC(=O)Nc2ccccc2)CCCCC1.
What is the InChIKey of N-butan-2-yl-1-(phenylcarbamoylamino)cyclohexane-1-carboxamide?
The InChIKey is PRBDKFKVKYELRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27N3O2/c1-3-14(2)19-16(22)18(12-8-5-9-13-18)21-17(23)20-15-10-6-4-7-11-15/h4,6-7,10-11,14H,3,5,8-9,12-13H2,1-2H3,(H,19,22)(H2,20,21,23).
What are the key properties of N-butan-2-yl-1-(phenylcarbamoylamino)cyclohexane-1-carboxamide?
N-butan-2-yl-1-(phenylcarbamoylamino)cyclohexane-1-carboxamide has a molecular weight of 317.43 g/mol, XLogP of 3.43, 5 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-butan-2-yl-1-(phenylcarbamoylamino)cyclohexane-1-carboxamide is sourced from PubChem (CID 3221292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).