N-[1-(cyanomethylamino)-3-methyl-1-oxopentan-2-yl]-4-[ethyl(pyridin-4-yl)amino]benzamide

C22H27N5O2 — CID 91376212

IUPACN-[1-(cyanomethylamino)-3-methyl-1-oxopentan-2-yl]-4-[ethyl(pyridin-4-yl)amino]benzamide
SMILESCCC(C)C(NC(=O)c1ccc(N(CC)c2ccncc2)cc1)C(=O)NCC#N
InChIInChI=1S/C22H27N5O2/c1-4-16(3)20(22(29)25-15-12-23)26-21(28)17-6-8-18(9-7-17)27(5-2)19-10-13-24-14-11-19/h6-11,13-14,16,20H,4-5,15H2,1-3H3,(H,25,29)(H,26,28)
InChIKeyBSKWVLIZQHRVFR-UHFFFAOYSA-N
MW393.49 g/mol
LogP3.02
Rot. Bonds9

About N-[1-(cyanomethylamino)-3-methyl-1-oxopentan-2-yl]-4-[ethyl(pyridin-4-yl)amino]benzamide

N-[1-(cyanomethylamino)-3-methyl-1-oxopentan-2-yl]-4-[ethyl(pyridin-4-yl)amino]benzamide (PubChem CID 91376212) has the molecular formula C22H27N5O2 and a molecular weight of 393.49 g/mol. Its IUPAC name is N-[1-(cyanomethylamino)-3-methyl-1-oxopentan-2-yl]-4-[ethyl(pyridin-4-yl)amino]benzamide.

Molecular Properties

Compound NameN-[1-(cyanomethylamino)-3-methyl-1-oxopentan-2-yl]-4-[ethyl(pyridin-4-yl)amino]benzamide
PubChem CID91376212
Molecular FormulaC22H27N5O2
Molecular Weight393.49 g/mol
Exact Mass393.22
IUPAC NameN-[1-(cyanomethylamino)-3-methyl-1-oxopentan-2-yl]-4-[ethyl(pyridin-4-yl)amino]benzamide
SMILESCCC(C)C(NC(=O)c1ccc(N(CC)c2ccncc2)cc1)C(=O)NCC#N
InChIInChI=1S/C22H27N5O2/c1-4-16(3)20(22(29)25-15-12-23)26-21(28)17-6-8-18(9-7-17)27(5-2)19-10-13-24-14-11-19/h6-11,13-14,16,20H,4-5,15H2,1-3H3,(H,25,29)(H,26,28)
InChIKeyBSKWVLIZQHRVFR-UHFFFAOYSA-N
XLogP3.02
TPSA98.12 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.49
LogP ≤ 53.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze N-[1-(cyanomethylamino)-3-methyl-1-oxopentan-2-yl]-4-[ethyl(pyridin-4-yl)amino]benzamide 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

N-[(2S,3S)-3-methyl-1-oxo-1-(pyridin-4-ylamino)pentan-2-yl]benzamide
CID 39953572
N-[1-(cyanomethylamino)-3-methyl-1-oxopentan-2-yl]-4-(4-methylpiperazin-1-yl)benzamide
CID 18186725
2-[[2-[(4-chlorobenzoyl)amino]-3-methylpentanoyl]amino]acetic acid
CID 119171288
N-[1-(ethylamino)-3-methyl-1-oxobutan-2-yl]pyridine-4-carboxamide
CID 130272140
N-(1-cyanobutan-2-yl)pyridine-4-carboxamide
CID 62648128
3-[(2-benzamido-3-methylpentanoyl)amino]-N,N-diethylbenzamide
CID 24626096
methyl (2S,3S)-2-benzamido-3-methylpentanoate
CID 13148833
cyanomethyl 2-benzamido-3-methylpentanoate
CID 90672841
N-[(2S,3S)-1-[[2-(dimethylamino)-2-phenylethyl]amino]-3-methyl-1-oxopentan-2-yl]benzamide
CID 55936274
N-[(2S)-1-[2-decyl-2-[(2S)-3-methyl-2-(pyridine-4-carbonylamino)pentanoyl]hydrazinyl]-3-methyl-1-oxopentan-2-yl]pyridine-4-carboxamide
CID 67400463
N-[(2S)-1-[2-dodecyl-2-[(2S)-3-methyl-2-(pyridine-4-carbonylamino)pentanoyl]hydrazinyl]-3-methyl-1-oxopentan-2-yl]pyridine-4-carboxamide
CID 90229721
4-chloro-N-[(2R,3R)-1-(4-cyanoanilino)-3-methyl-1-oxopentan-2-yl]benzamide
CID 2523193

Frequently Asked Questions

What is the IUPAC name of N-[1-(cyanomethylamino)-3-methyl-1-oxopentan-2-yl]-4-[ethyl(pyridin-4-yl)amino]benzamide?
The IUPAC name of N-[1-(cyanomethylamino)-3-methyl-1-oxopentan-2-yl]-4-[ethyl(pyridin-4-yl)amino]benzamide (CID 91376212) is N-[1-(cyanomethylamino)-3-methyl-1-oxopentan-2-yl]-4-[ethyl(pyridin-4-yl)amino]benzamide.
What is the SMILES notation for N-[1-(cyanomethylamino)-3-methyl-1-oxopentan-2-yl]-4-[ethyl(pyridin-4-yl)amino]benzamide?
The canonical SMILES for N-[1-(cyanomethylamino)-3-methyl-1-oxopentan-2-yl]-4-[ethyl(pyridin-4-yl)amino]benzamide is CCC(C)C(NC(=O)c1ccc(N(CC)c2ccncc2)cc1)C(=O)NCC#N.
What is the InChIKey of N-[1-(cyanomethylamino)-3-methyl-1-oxopentan-2-yl]-4-[ethyl(pyridin-4-yl)amino]benzamide?
The InChIKey is BSKWVLIZQHRVFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N5O2/c1-4-16(3)20(22(29)25-15-12-23)26-21(28)17-6-8-18(9-7-17)27(5-2)19-10-13-24-14-11-19/h6-11,13-14,16,20H,4-5,15H2,1-3H3,(H,25,29)(H,26,28).
What are the key properties of N-[1-(cyanomethylamino)-3-methyl-1-oxopentan-2-yl]-4-[ethyl(pyridin-4-yl)amino]benzamide?
N-[1-(cyanomethylamino)-3-methyl-1-oxopentan-2-yl]-4-[ethyl(pyridin-4-yl)amino]benzamide has a molecular weight of 393.49 g/mol, XLogP of 3.02, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(cyanomethylamino)-3-methyl-1-oxopentan-2-yl]-4-[ethyl(pyridin-4-yl)amino]benzamide is sourced from PubChem (CID 91376212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).