2-[4-[4-(diethylamino)benzoyl]-1,4-diazepan-1-yl]pyridine-3-carbonitrile

C22H27N5O — CID 86850953

IUPAC2-[4-[4-(diethylamino)benzoyl]-1,4-diazepan-1-yl]pyridine-3-carbonitrile
SMILESCCN(CC)c1ccc(C(=O)N2CCCN(c3ncccc3C#N)CC2)cc1
InChIInChI=1S/C22H27N5O/c1-3-25(4-2)20-10-8-18(9-11-20)22(28)27-14-6-13-26(15-16-27)21-19(17-23)7-5-12-24-21/h5,7-12H,3-4,6,13-16H2,1-2H3
InChIKeyPNMWMVUREFMNIR-UHFFFAOYSA-N
MW377.49 g/mol
LogP3.15
Rot. Bonds5

About 2-[4-[4-(diethylamino)benzoyl]-1,4-diazepan-1-yl]pyridine-3-carbonitrile

2-[4-[4-(diethylamino)benzoyl]-1,4-diazepan-1-yl]pyridine-3-carbonitrile (PubChem CID 86850953) has the molecular formula C22H27N5O and a molecular weight of 377.49 g/mol. Its IUPAC name is 2-[4-[4-(diethylamino)benzoyl]-1,4-diazepan-1-yl]pyridine-3-carbonitrile.

Molecular Properties

Compound Name2-[4-[4-(diethylamino)benzoyl]-1,4-diazepan-1-yl]pyridine-3-carbonitrile
PubChem CID86850953
Molecular FormulaC22H27N5O
Molecular Weight377.49 g/mol
Exact Mass377.22
IUPAC Name2-[4-[4-(diethylamino)benzoyl]-1,4-diazepan-1-yl]pyridine-3-carbonitrile
SMILESCCN(CC)c1ccc(C(=O)N2CCCN(c3ncccc3C#N)CC2)cc1
InChIInChI=1S/C22H27N5O/c1-3-25(4-2)20-10-8-18(9-11-20)22(28)27-14-6-13-26(15-16-27)21-19(17-23)7-5-12-24-21/h5,7-12H,3-4,6,13-16H2,1-2H3
InChIKeyPNMWMVUREFMNIR-UHFFFAOYSA-N
XLogP3.15
TPSA63.47 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.49
LogP ≤ 53.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 2-[4-[4-(diethylamino)benzoyl]-1,4-diazepan-1-yl]pyridine-3-carbonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[4-[4-(3-cyano-2-pyridinyl)-1,4-diazepane-1-carbonyl]phenoxy]benzamide
CID 56548995
2-[4-(5-ethylfuran-2-carbonyl)-1,4-diazepan-1-yl]pyridine-3-carbonitrile
CID 56819097
2-[4-[2-[4-(3-cyano-2-pyridinyl)-1,4-diazepane-1-carbonyl]cyclopropanecarbonyl]-1,4-diazepan-1-yl]pyridine-3-carbonitrile
CID 166194097
4-(3-cyano-2-pyridinyl)-N-ethyl-N-(4-methoxyphenyl)piperazine-1-carboxamide
CID 78324718
2-[4-(4-bromo-1-methylpyrrole-2-carbonyl)-1,4-diazepan-1-yl]pyridine-3-carbonitrile
CID 86839073
2-[4-(1-benzylpyrazole-4-carbonyl)-1,4-diazepan-1-yl]pyridine-3-carbonitrile
CID 86833369
4-[4-[4-(3-cyano-2-pyridinyl)piperazine-1-carbonyl]phenoxy]benzamide
CID 56545856
2-[4-[2-(2-cyanophenyl)sulfanylbenzoyl]-1,4-diazepan-1-yl]pyridine-3-carbonitrile
CID 60575536
2-[4-(3-methoxybenzoyl)piperazin-1-yl]pyridine-3-carbonitrile
CID 2812131
2-[4-(3-tert-butylbenzoyl)piperazin-1-yl]pyridine-3-carbonitrile
CID 58989779
2-[4-(3-cyano-2-pyridinyl)piperazine-1-carbonyl]benzoic acid
CID 2812107
2-[4-[2-(cyclohexylmethylsulfanyl)pyridine-3-carbonyl]-1,4-diazepan-1-yl]pyridine-3-carbonitrile
CID 86957352

Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-(diethylamino)benzoyl]-1,4-diazepan-1-yl]pyridine-3-carbonitrile?
The IUPAC name of 2-[4-[4-(diethylamino)benzoyl]-1,4-diazepan-1-yl]pyridine-3-carbonitrile (CID 86850953) is 2-[4-[4-(diethylamino)benzoyl]-1,4-diazepan-1-yl]pyridine-3-carbonitrile.
What is the SMILES notation for 2-[4-[4-(diethylamino)benzoyl]-1,4-diazepan-1-yl]pyridine-3-carbonitrile?
The canonical SMILES for 2-[4-[4-(diethylamino)benzoyl]-1,4-diazepan-1-yl]pyridine-3-carbonitrile is CCN(CC)c1ccc(C(=O)N2CCCN(c3ncccc3C#N)CC2)cc1.
What is the InChIKey of 2-[4-[4-(diethylamino)benzoyl]-1,4-diazepan-1-yl]pyridine-3-carbonitrile?
The InChIKey is PNMWMVUREFMNIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N5O/c1-3-25(4-2)20-10-8-18(9-11-20)22(28)27-14-6-13-26(15-16-27)21-19(17-23)7-5-12-24-21/h5,7-12H,3-4,6,13-16H2,1-2H3.
What are the key properties of 2-[4-[4-(diethylamino)benzoyl]-1,4-diazepan-1-yl]pyridine-3-carbonitrile?
2-[4-[4-(diethylamino)benzoyl]-1,4-diazepan-1-yl]pyridine-3-carbonitrile has a molecular weight of 377.49 g/mol, XLogP of 3.15, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-(diethylamino)benzoyl]-1,4-diazepan-1-yl]pyridine-3-carbonitrile is sourced from PubChem (CID 86850953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).