(2-cyclohexylpyrrolidin-1-yl)-(3,5-diaminophenyl)methanone

C17H25N3O — CID 61108376

IUPAC(2-cyclohexylpyrrolidin-1-yl)-(3,5-diaminophenyl)methanone
SMILESNc1cc(N)cc(C(=O)N2CCCC2C2CCCCC2)c1
InChIInChI=1S/C17H25N3O/c18-14-9-13(10-15(19)11-14)17(21)20-8-4-7-16(20)12-5-2-1-3-6-12/h9-12,16H,1-8,18-19H2
InChIKeyPXRZTQMVZFHXON-UHFFFAOYSA-N
MW287.41 g/mol
LogP3.04
Rot. Bonds2

About (2-cyclohexylpyrrolidin-1-yl)-(3,5-diaminophenyl)methanone

(2-cyclohexylpyrrolidin-1-yl)-(3,5-diaminophenyl)methanone (PubChem CID 61108376) has the molecular formula C17H25N3O and a molecular weight of 287.41 g/mol. Its IUPAC name is (2-cyclohexylpyrrolidin-1-yl)-(3,5-diaminophenyl)methanone.

Molecular Properties

Compound Name(2-cyclohexylpyrrolidin-1-yl)-(3,5-diaminophenyl)methanone
PubChem CID61108376
Molecular FormulaC17H25N3O
Molecular Weight287.41 g/mol
Exact Mass287.20
IUPAC Name(2-cyclohexylpyrrolidin-1-yl)-(3,5-diaminophenyl)methanone
SMILESNc1cc(N)cc(C(=O)N2CCCC2C2CCCCC2)c1
InChIInChI=1S/C17H25N3O/c18-14-9-13(10-15(19)11-14)17(21)20-8-4-7-16(20)12-5-2-1-3-6-12/h9-12,16H,1-8,18-19H2
InChIKeyPXRZTQMVZFHXON-UHFFFAOYSA-N
XLogP3.04
TPSA72.35 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.41
LogP ≤ 53.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2,3,3a,4,5,6,7,7a-octahydroindol-1-yl-(3,5-diaminophenyl)methanone
CID 82747271
[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-(3-amino-5-methylphenyl)methanone
CID 102725157
[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-(3-amino-5-chlorophenyl)methanone
CID 102725169
(3-aminophenyl)-(2-cyclohexylpyrrolidin-1-yl)methanone;hydrochloride
CID 119721797
[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-(4-aminophenyl)methanone
CID 90935623
2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl-(3,5-diaminophenyl)methanone
CID 61108164
[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-(3-amino-4,5-dichlorophenyl)methanone
CID 102725149
(2-cyclopentylpyrrolidin-1-yl)-(2,6-dichloro-4-pyridinyl)methanone
CID 61072247
[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-(4-amino-3-hydroxyphenyl)methanone
CID 102739427
[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-(3,5-dinitrophenyl)methanone
CID 7034399
[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-(5-amino-2,3-dichlorophenyl)methanone
CID 107186081
2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl-(4-amino-3-hydroxyphenyl)methanone
CID 107075495

Frequently Asked Questions

What is the IUPAC name of (2-cyclohexylpyrrolidin-1-yl)-(3,5-diaminophenyl)methanone?
The IUPAC name of (2-cyclohexylpyrrolidin-1-yl)-(3,5-diaminophenyl)methanone (CID 61108376) is (2-cyclohexylpyrrolidin-1-yl)-(3,5-diaminophenyl)methanone.
What is the SMILES notation for (2-cyclohexylpyrrolidin-1-yl)-(3,5-diaminophenyl)methanone?
The canonical SMILES for (2-cyclohexylpyrrolidin-1-yl)-(3,5-diaminophenyl)methanone is Nc1cc(N)cc(C(=O)N2CCCC2C2CCCCC2)c1.
What is the InChIKey of (2-cyclohexylpyrrolidin-1-yl)-(3,5-diaminophenyl)methanone?
The InChIKey is PXRZTQMVZFHXON-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25N3O/c18-14-9-13(10-15(19)11-14)17(21)20-8-4-7-16(20)12-5-2-1-3-6-12/h9-12,16H,1-8,18-19H2.
What are the key properties of (2-cyclohexylpyrrolidin-1-yl)-(3,5-diaminophenyl)methanone?
(2-cyclohexylpyrrolidin-1-yl)-(3,5-diaminophenyl)methanone has a molecular weight of 287.41 g/mol, XLogP of 3.04, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2-cyclohexylpyrrolidin-1-yl)-(3,5-diaminophenyl)methanone is sourced from PubChem (CID 61108376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).