1-[[3-(hexanoylamino)phenyl]methyl]pyrrolidine-2-carboxamide

C18H27N3O2 — CID 47068937

IUPAC1-[[3-(hexanoylamino)phenyl]methyl]pyrrolidine-2-carboxamide
SMILESCCCCCC(=O)Nc1cccc(CN2CCCC2C(N)=O)c1
InChIInChI=1S/C18H27N3O2/c1-2-3-4-10-17(22)20-15-8-5-7-14(12-15)13-21-11-6-9-16(21)18(19)23/h5,7-8,12,16H,2-4,6,9-11,13H2,1H3,(H2,19,23)(H,20,22)
InChIKeyYGIIZPHUTBYKGW-UHFFFAOYSA-N
MW317.43 g/mol
LogP2.66
Rot. Bonds8

About 1-[[3-(hexanoylamino)phenyl]methyl]pyrrolidine-2-carboxamide

1-[[3-(hexanoylamino)phenyl]methyl]pyrrolidine-2-carboxamide (PubChem CID 47068937) has the molecular formula C18H27N3O2 and a molecular weight of 317.43 g/mol. Its IUPAC name is 1-[[3-(hexanoylamino)phenyl]methyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name1-[[3-(hexanoylamino)phenyl]methyl]pyrrolidine-2-carboxamide
PubChem CID47068937
Molecular FormulaC18H27N3O2
Molecular Weight317.43 g/mol
Exact Mass317.21
IUPAC Name1-[[3-(hexanoylamino)phenyl]methyl]pyrrolidine-2-carboxamide
SMILESCCCCCC(=O)Nc1cccc(CN2CCCC2C(N)=O)c1
InChIInChI=1S/C18H27N3O2/c1-2-3-4-10-17(22)20-15-8-5-7-14(12-15)13-21-11-6-9-16(21)18(19)23/h5,7-8,12,16H,2-4,6,9-11,13H2,1H3,(H2,19,23)(H,20,22)
InChIKeyYGIIZPHUTBYKGW-UHFFFAOYSA-N
XLogP2.66
TPSA75.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.43
LogP ≤ 52.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[[3-[3-[(2-methylcyclopropanecarbonyl)amino]propanoylamino]phenyl]methyl]pyrrolidine-2-carboxamide
CID 55984604
1-[[3-[(2-amino-2-methylpentanoyl)amino]phenyl]methyl]pyrrolidine-2-carboxamide
CID 119856274
1-[[3-[[(E)-3-phenylprop-2-enoyl]amino]phenyl]methyl]pyrrolidine-2-carboxamide
CID 47068938
1-[[3-[[2-(4-methylphenoxy)acetyl]amino]phenyl]methyl]pyrrolidine-2-carboxamide
CID 55984992
(2S)-1-[[3-[(3,5-dimethylbenzoyl)amino]phenyl]methyl]pyrrolidine-2-carboxamide
CID 52507478
(2S)-1-[[3-[(5-ethylfuran-2-carbonyl)amino]phenyl]methyl]pyrrolidine-2-carboxamide
CID 52730298
1-[[3-[[2-(3,4-difluorophenyl)sulfanylacetyl]amino]phenyl]methyl]pyrrolidine-2-carboxamide
CID 55985756
1-[[3-[[(E)-3-(2-ethoxyphenyl)prop-2-enoyl]amino]phenyl]methyl]pyrrolidine-2-carboxamide
CID 55984608
1-[[3-[(1-phenylcyclobutanecarbonyl)amino]phenyl]methyl]pyrrolidine-2-carboxamide
CID 60560169
1-[[3-[[2-[3-(trifluoromethyl)anilino]acetyl]amino]phenyl]methyl]pyrrolidine-2-carboxamide
CID 56540164
N-[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]hexanamide
CID 37359459
1-[[3-[[2-(4-piperidin-1-ylsulfonylphenyl)acetyl]amino]phenyl]methyl]pyrrolidine-2-carboxamide
CID 55984867

Frequently Asked Questions

What is the IUPAC name of 1-[[3-(hexanoylamino)phenyl]methyl]pyrrolidine-2-carboxamide?
The IUPAC name of 1-[[3-(hexanoylamino)phenyl]methyl]pyrrolidine-2-carboxamide (CID 47068937) is 1-[[3-(hexanoylamino)phenyl]methyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for 1-[[3-(hexanoylamino)phenyl]methyl]pyrrolidine-2-carboxamide?
The canonical SMILES for 1-[[3-(hexanoylamino)phenyl]methyl]pyrrolidine-2-carboxamide is CCCCCC(=O)Nc1cccc(CN2CCCC2C(N)=O)c1.
What is the InChIKey of 1-[[3-(hexanoylamino)phenyl]methyl]pyrrolidine-2-carboxamide?
The InChIKey is YGIIZPHUTBYKGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27N3O2/c1-2-3-4-10-17(22)20-15-8-5-7-14(12-15)13-21-11-6-9-16(21)18(19)23/h5,7-8,12,16H,2-4,6,9-11,13H2,1H3,(H2,19,23)(H,20,22).
What are the key properties of 1-[[3-(hexanoylamino)phenyl]methyl]pyrrolidine-2-carboxamide?
1-[[3-(hexanoylamino)phenyl]methyl]pyrrolidine-2-carboxamide has a molecular weight of 317.43 g/mol, XLogP of 2.66, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[3-(hexanoylamino)phenyl]methyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 47068937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).