2-[4-[3-(benzhydrylamino)propanoyl]piperazin-1-yl]-2-pyridin-3-ylacetonitrile

C27H29N5O — CID 10365930

IUPAC2-[4-[3-(benzhydrylamino)propanoyl]piperazin-1-yl]-2-pyridin-3-ylacetonitrile
SMILESN#CC(c1cccnc1)N1CCN(C(=O)CCNC(c2ccccc2)c2ccccc2)CC1
InChIInChI=1S/C27H29N5O/c28-20-25(24-12-7-14-29-21-24)31-16-18-32(19-17-31)26(33)13-15-30-27(22-8-3-1-4-9-22)23-10-5-2-6-11-23/h1-12,14,21,25,27,30H,13,15-19H2
InChIKeyHDVFVJWHMDUXDW-UHFFFAOYSA-N
MW439.56 g/mol
LogP3.56
Rot. Bonds8

About 2-[4-[3-(benzhydrylamino)propanoyl]piperazin-1-yl]-2-pyridin-3-ylacetonitrile

2-[4-[3-(benzhydrylamino)propanoyl]piperazin-1-yl]-2-pyridin-3-ylacetonitrile (PubChem CID 10365930) has the molecular formula C27H29N5O and a molecular weight of 439.56 g/mol. Its IUPAC name is 2-[4-[3-(benzhydrylamino)propanoyl]piperazin-1-yl]-2-pyridin-3-ylacetonitrile.

Molecular Properties

Compound Name2-[4-[3-(benzhydrylamino)propanoyl]piperazin-1-yl]-2-pyridin-3-ylacetonitrile
PubChem CID10365930
Molecular FormulaC27H29N5O
Molecular Weight439.56 g/mol
Exact Mass439.24
IUPAC Name2-[4-[3-(benzhydrylamino)propanoyl]piperazin-1-yl]-2-pyridin-3-ylacetonitrile
SMILESN#CC(c1cccnc1)N1CCN(C(=O)CCNC(c2ccccc2)c2ccccc2)CC1
InChIInChI=1S/C27H29N5O/c28-20-25(24-12-7-14-29-21-24)31-16-18-32(19-17-31)26(33)13-15-30-27(22-8-3-1-4-9-22)23-10-5-2-6-11-23/h1-12,14,21,25,27,30H,13,15-19H2
InChIKeyHDVFVJWHMDUXDW-UHFFFAOYSA-N
XLogP3.56
TPSA72.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.56
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[4-[2-(benzhydrylamino)acetyl]piperazin-1-yl]-2-pyridin-3-ylacetonitrile;hydrochloride
CID 45262038
(2S)-2-[4-(2-chloroacetyl)piperazin-1-yl]-2-pyridin-3-ylacetonitrile
CID 129362821
2-(4-acetylpiperazin-1-yl)-2-pyridin-3-ylacetonitrile;N-methyl-3-phenylpropan-1-amine
CID 67943384
2-[4-(2-benzyl-3-phenylpropanoyl)piperazin-1-yl]-2-pyridin-3-ylacetonitrile;dihydrochloride
CID 90664768
2-[4-(naphthalene-2-carbonyl)piperazin-1-yl]-2-pyridin-3-ylacetonitrile;dihydrochloride
CID 90664393
1-(4-acetylpiperazin-1-yl)-3-(1-phenylethylamino)propan-1-one
CID 109018108
(2R)-2-morpholin-4-yl-2-pyridin-3-ylacetonitrile
CID 1478936
3-[[(5-fluoro-2-pyridinyl)-phenylmethyl]amino]-1-morpholin-4-ylpropan-1-one
CID 91648000
2-[[(1R)-1-pyridin-3-ylethyl]amino]-1-pyrrolidin-1-ylethanone
CID 81404885
N-[3-[4-[cyano-(2-methyl-3-pyridinyl)methyl]piperazin-1-yl]-3-oxo-1-phenylpropyl]pyrazine-2-carboxamide
CID 10344611
ethyl 4-[3-(1-phenylethylamino)propanoyl]piperazine-1-carboxylate
CID 109020253
3-[[(1S)-1-pyridin-3-ylethyl]amino]propanoic acid
CID 81404422

Frequently Asked Questions

What is the IUPAC name of 2-[4-[3-(benzhydrylamino)propanoyl]piperazin-1-yl]-2-pyridin-3-ylacetonitrile?
The IUPAC name of 2-[4-[3-(benzhydrylamino)propanoyl]piperazin-1-yl]-2-pyridin-3-ylacetonitrile (CID 10365930) is 2-[4-[3-(benzhydrylamino)propanoyl]piperazin-1-yl]-2-pyridin-3-ylacetonitrile.
What is the SMILES notation for 2-[4-[3-(benzhydrylamino)propanoyl]piperazin-1-yl]-2-pyridin-3-ylacetonitrile?
The canonical SMILES for 2-[4-[3-(benzhydrylamino)propanoyl]piperazin-1-yl]-2-pyridin-3-ylacetonitrile is N#CC(c1cccnc1)N1CCN(C(=O)CCNC(c2ccccc2)c2ccccc2)CC1.
What is the InChIKey of 2-[4-[3-(benzhydrylamino)propanoyl]piperazin-1-yl]-2-pyridin-3-ylacetonitrile?
The InChIKey is HDVFVJWHMDUXDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29N5O/c28-20-25(24-12-7-14-29-21-24)31-16-18-32(19-17-31)26(33)13-15-30-27(22-8-3-1-4-9-22)23-10-5-2-6-11-23/h1-12,14,21,25,27,30H,13,15-19H2.
What are the key properties of 2-[4-[3-(benzhydrylamino)propanoyl]piperazin-1-yl]-2-pyridin-3-ylacetonitrile?
2-[4-[3-(benzhydrylamino)propanoyl]piperazin-1-yl]-2-pyridin-3-ylacetonitrile has a molecular weight of 439.56 g/mol, XLogP of 3.56, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[3-(benzhydrylamino)propanoyl]piperazin-1-yl]-2-pyridin-3-ylacetonitrile is sourced from PubChem (CID 10365930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).