[4-[(1-imidazol-1-ylpropan-2-ylamino)methyl]phenyl]-pyrrolidin-1-ylmethanone

C18H24N4O — CID 56718318

IUPAC[4-[(1-imidazol-1-ylpropan-2-ylamino)methyl]phenyl]-pyrrolidin-1-ylmethanone
SMILESCC(Cn1ccnc1)NCc1ccc(C(=O)N2CCCC2)cc1
InChIInChI=1S/C18H24N4O/c1-15(13-21-11-8-19-14-21)20-12-16-4-6-17(7-5-16)18(23)22-9-2-3-10-22/h4-8,11,14-15,20H,2-3,9-10,12-13H2,1H3
InChIKeyWNBPIDRKAWNFFW-UHFFFAOYSA-N
MW312.42 g/mol
LogP2.30
Rot. Bonds6

About [4-[(1-imidazol-1-ylpropan-2-ylamino)methyl]phenyl]-pyrrolidin-1-ylmethanone

[4-[(1-imidazol-1-ylpropan-2-ylamino)methyl]phenyl]-pyrrolidin-1-ylmethanone (PubChem CID 56718318) has the molecular formula C18H24N4O and a molecular weight of 312.42 g/mol. Its IUPAC name is [4-[(1-imidazol-1-ylpropan-2-ylamino)methyl]phenyl]-pyrrolidin-1-ylmethanone.

Molecular Properties

Compound Name[4-[(1-imidazol-1-ylpropan-2-ylamino)methyl]phenyl]-pyrrolidin-1-ylmethanone
PubChem CID56718318
Molecular FormulaC18H24N4O
Molecular Weight312.42 g/mol
Exact Mass312.20
IUPAC Name[4-[(1-imidazol-1-ylpropan-2-ylamino)methyl]phenyl]-pyrrolidin-1-ylmethanone
SMILESCC(Cn1ccnc1)NCc1ccc(C(=O)N2CCCC2)cc1
InChIInChI=1S/C18H24N4O/c1-15(13-21-11-8-19-14-21)20-12-16-4-6-17(7-5-16)18(23)22-9-2-3-10-22/h4-8,11,14-15,20H,2-3,9-10,12-13H2,1H3
InChIKeyWNBPIDRKAWNFFW-UHFFFAOYSA-N
XLogP2.30
TPSA50.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.42
LogP ≤ 52.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-[(1-imidazol-1-ylpropan-2-ylamino)methyl]benzamide
CID 43792002
4-[(1-imidazol-1-ylpropan-2-ylamino)methyl]phenol
CID 43435560
N-[(4-cyclopropylphenyl)methyl]-1-imidazol-1-ylpropan-2-amine
CID 79979507
1-imidazol-1-yl-N-[(4-propan-2-ylphenyl)methyl]propan-2-amine
CID 43435582
2-[4-[4-(imidazol-1-ylmethyl)benzoyl]piperazin-1-yl]-2-oxo-N-propan-2-ylacetamide
CID 55719266
1-imidazol-1-yl-N-[(4-imidazol-1-ylphenyl)methyl]propan-2-amine
CID 43435620
2-(1-imidazol-1-ylpropan-2-ylamino)-1-pyrrolidin-1-ylpropan-1-one
CID 54958720
[4-[[[(2S,3S)-3-pyrazol-1-ylbutan-2-yl]amino]methyl]phenyl]-pyrrolidin-1-ylmethanone
CID 95344993
4-fluoro-3-[(1-imidazol-1-ylpropan-2-ylamino)methyl]benzoic acid
CID 107452763
2-(1-imidazol-1-ylpropan-2-ylamino)-N-propan-2-ylacetamide
CID 61482336
[4-[[1-(2-fluorophenyl)propan-2-ylamino]methyl]phenyl]-pyrrolidin-1-ylmethanone
CID 50973621
[4-[[[(2R)-1-(2-fluorophenyl)propan-2-yl]amino]methyl]phenyl]-pyrrolidin-1-ylmethanone
CID 95135521

Frequently Asked Questions

What is the IUPAC name of [4-[(1-imidazol-1-ylpropan-2-ylamino)methyl]phenyl]-pyrrolidin-1-ylmethanone?
The IUPAC name of [4-[(1-imidazol-1-ylpropan-2-ylamino)methyl]phenyl]-pyrrolidin-1-ylmethanone (CID 56718318) is [4-[(1-imidazol-1-ylpropan-2-ylamino)methyl]phenyl]-pyrrolidin-1-ylmethanone.
What is the SMILES notation for [4-[(1-imidazol-1-ylpropan-2-ylamino)methyl]phenyl]-pyrrolidin-1-ylmethanone?
The canonical SMILES for [4-[(1-imidazol-1-ylpropan-2-ylamino)methyl]phenyl]-pyrrolidin-1-ylmethanone is CC(Cn1ccnc1)NCc1ccc(C(=O)N2CCCC2)cc1.
What is the InChIKey of [4-[(1-imidazol-1-ylpropan-2-ylamino)methyl]phenyl]-pyrrolidin-1-ylmethanone?
The InChIKey is WNBPIDRKAWNFFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N4O/c1-15(13-21-11-8-19-14-21)20-12-16-4-6-17(7-5-16)18(23)22-9-2-3-10-22/h4-8,11,14-15,20H,2-3,9-10,12-13H2,1H3.
What are the key properties of [4-[(1-imidazol-1-ylpropan-2-ylamino)methyl]phenyl]-pyrrolidin-1-ylmethanone?
[4-[(1-imidazol-1-ylpropan-2-ylamino)methyl]phenyl]-pyrrolidin-1-ylmethanone has a molecular weight of 312.42 g/mol, XLogP of 2.30, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(1-imidazol-1-ylpropan-2-ylamino)methyl]phenyl]-pyrrolidin-1-ylmethanone is sourced from PubChem (CID 56718318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).