[6-(cyclohexylamino)-6-oxo-5-(1H-pyrrol-2-yl)hexyl]carbamic acid

C17H27N3O3 — CID 90697270

IUPAC[6-(cyclohexylamino)-6-oxo-5-(1H-pyrrol-2-yl)hexyl]carbamic acid
SMILESO=C(O)NCCCCC(C(=O)NC1CCCCC1)c1ccc[nH]1
InChIInChI=1S/C17H27N3O3/c21-16(20-13-7-2-1-3-8-13)14(15-10-6-12-18-15)9-4-5-11-19-17(22)23/h6,10,12-14,18-19H,1-5,7-9,11H2,(H,20,21)(H,22,23)
InChIKeyDWKOQVSXRVLFRO-UHFFFAOYSA-N
MW321.42 g/mol
LogP2.99
Rot. Bonds8

About [6-(cyclohexylamino)-6-oxo-5-(1H-pyrrol-2-yl)hexyl]carbamic acid

[6-(cyclohexylamino)-6-oxo-5-(1H-pyrrol-2-yl)hexyl]carbamic acid (PubChem CID 90697270) has the molecular formula C17H27N3O3 and a molecular weight of 321.42 g/mol. Its IUPAC name is [6-(cyclohexylamino)-6-oxo-5-(1H-pyrrol-2-yl)hexyl]carbamic acid.

Molecular Properties

Compound Name[6-(cyclohexylamino)-6-oxo-5-(1H-pyrrol-2-yl)hexyl]carbamic acid
PubChem CID90697270
Molecular FormulaC17H27N3O3
Molecular Weight321.42 g/mol
Exact Mass321.21
IUPAC Name[6-(cyclohexylamino)-6-oxo-5-(1H-pyrrol-2-yl)hexyl]carbamic acid
SMILESO=C(O)NCCCCC(C(=O)NC1CCCCC1)c1ccc[nH]1
InChIInChI=1S/C17H27N3O3/c21-16(20-13-7-2-1-3-8-13)14(15-10-6-12-18-15)9-4-5-11-19-17(22)23/h6,10,12-14,18-19H,1-5,7-9,11H2,(H,20,21)(H,22,23)
InChIKeyDWKOQVSXRVLFRO-UHFFFAOYSA-N
XLogP2.99
TPSA94.22 Ų
H-Bond Donors4
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.42
LogP ≤ 52.99
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-cycloheptyl-2-phenylbutanamide
CID 2890971
N-cyclooctyl-2-oxo-2-(1H-pyrrol-2-yl)acetamide
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3-cyclohexyl-1-methyl-1-(1H-pyrrol-2-ylmethyl)urea
CID 124509076
1-(3-amino-3-phenylpropyl)-3-cyclohexylurea
CID 80506800
2-[2-(cyclohexylcarbamoyl)phenyl]acetic acid
CID 114199766
2-chloro-N-cyclohexyl-2-phenylacetamide
CID 11032339
(2R)-2-amino-N-cycloheptyl-2-phenylacetamide
CID 61148121
N-[2-(cyclohexylamino)-2-oxoethyl]-2,2-diphenylacetamide
CID 1250894
2-[3-(cyclohexylcarbamoyl)-2-methylphenyl]acetic acid
CID 121005204
3-cyclohexylpropylcarbamic acid
CID 54479876
1-cyclohexyl-3-(5-hydroxy-3-phenylpentyl)urea
CID 121112417
N-cyclohexyl-2-pyridin-2-ylbutanamide
CID 21278990

Frequently Asked Questions

What is the IUPAC name of [6-(cyclohexylamino)-6-oxo-5-(1H-pyrrol-2-yl)hexyl]carbamic acid?
The IUPAC name of [6-(cyclohexylamino)-6-oxo-5-(1H-pyrrol-2-yl)hexyl]carbamic acid (CID 90697270) is [6-(cyclohexylamino)-6-oxo-5-(1H-pyrrol-2-yl)hexyl]carbamic acid.
What is the SMILES notation for [6-(cyclohexylamino)-6-oxo-5-(1H-pyrrol-2-yl)hexyl]carbamic acid?
The canonical SMILES for [6-(cyclohexylamino)-6-oxo-5-(1H-pyrrol-2-yl)hexyl]carbamic acid is O=C(O)NCCCCC(C(=O)NC1CCCCC1)c1ccc[nH]1.
What is the InChIKey of [6-(cyclohexylamino)-6-oxo-5-(1H-pyrrol-2-yl)hexyl]carbamic acid?
The InChIKey is DWKOQVSXRVLFRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27N3O3/c21-16(20-13-7-2-1-3-8-13)14(15-10-6-12-18-15)9-4-5-11-19-17(22)23/h6,10,12-14,18-19H,1-5,7-9,11H2,(H,20,21)(H,22,23).
What are the key properties of [6-(cyclohexylamino)-6-oxo-5-(1H-pyrrol-2-yl)hexyl]carbamic acid?
[6-(cyclohexylamino)-6-oxo-5-(1H-pyrrol-2-yl)hexyl]carbamic acid has a molecular weight of 321.42 g/mol, XLogP of 2.99, 8 rotatable bonds, 4 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [6-(cyclohexylamino)-6-oxo-5-(1H-pyrrol-2-yl)hexyl]carbamic acid is sourced from PubChem (CID 90697270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).