N-[1-(cyanomethylamino)-4-methyl-1-oxopentan-2-yl]-4-(4-methylpiperazin-1-yl)benzamide

C20H29N5O2 — CID 18186666

IUPACN-[1-(cyanomethylamino)-4-methyl-1-oxopentan-2-yl]-4-(4-methylpiperazin-1-yl)benzamide
SMILESCC(C)CC(NC(=O)c1ccc(N2CCN(C)CC2)cc1)C(=O)NCC#N
InChIInChI=1S/C20H29N5O2/c1-15(2)14-18(20(27)22-9-8-21)23-19(26)16-4-6-17(7-5-16)25-12-10-24(3)11-13-25/h4-7,15,18H,9-14H2,1-3H3,(H,22,27)(H,23,26)
InChIKeyHKPLVQFKCVTCTJ-UHFFFAOYSA-N
MW371.49 g/mol
LogP1.22
Rot. Bonds7

About N-[1-(cyanomethylamino)-4-methyl-1-oxopentan-2-yl]-4-(4-methylpiperazin-1-yl)benzamide

N-[1-(cyanomethylamino)-4-methyl-1-oxopentan-2-yl]-4-(4-methylpiperazin-1-yl)benzamide (PubChem CID 18186666) has the molecular formula C20H29N5O2 and a molecular weight of 371.49 g/mol. Its IUPAC name is N-[1-(cyanomethylamino)-4-methyl-1-oxopentan-2-yl]-4-(4-methylpiperazin-1-yl)benzamide.

Molecular Properties

Compound NameN-[1-(cyanomethylamino)-4-methyl-1-oxopentan-2-yl]-4-(4-methylpiperazin-1-yl)benzamide
PubChem CID18186666
Molecular FormulaC20H29N5O2
Molecular Weight371.49 g/mol
Exact Mass371.23
IUPAC NameN-[1-(cyanomethylamino)-4-methyl-1-oxopentan-2-yl]-4-(4-methylpiperazin-1-yl)benzamide
SMILESCC(C)CC(NC(=O)c1ccc(N2CCN(C)CC2)cc1)C(=O)NCC#N
InChIInChI=1S/C20H29N5O2/c1-15(2)14-18(20(27)22-9-8-21)23-19(26)16-4-6-17(7-5-16)25-12-10-24(3)11-13-25/h4-7,15,18H,9-14H2,1-3H3,(H,22,27)(H,23,26)
InChIKeyHKPLVQFKCVTCTJ-UHFFFAOYSA-N
XLogP1.22
TPSA88.47 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.49
LogP ≤ 51.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[1-(cyanomethylamino)-3-methyl-1-oxopentan-2-yl]-4-(4-methylpiperazin-1-yl)benzamide
CID 18186725
N-[1-(cyanomethylamino)-4-methyl-1-oxopentan-2-yl]-4-hydroxybenzamide
CID 18186637
4-amino-N-[1-(cyanomethylamino)-4-methyl-1-oxopentan-2-yl]benzamide
CID 57003366
N-[1-(cyanomethylamino)-4-methyl-1-oxopentan-2-yl]-4-methylpiperazine-1-carboxamide
CID 18186669
(2R)-4-methyl-2-[[4-(4-propan-2-ylpiperazin-1-yl)benzoyl]amino]pentanoic acid
CID 119363797
N-[(2S)-1-[cyano(methyl)amino]-4-methyl-1-oxopentan-2-yl]-4-(4-pyridin-4-ylpiperazin-1-yl)benzamide
CID 22893090
1-N,4-N-bis[(2S)-4-methyl-1-oxo-1-(prop-2-ynylamino)pentan-2-yl]benzene-1,4-dicarboxamide
CID 132534144
(2S)-N-(cyanomethyl)-4-methyl-2-[(R)-[4-[4-(4-methylpiperazin-1-yl)phenyl]phenyl]-phenylmethoxy]pentanamide
CID 10459023
N-[1-(cyanomethylamino)-4-methyl-1-oxopentan-2-yl]-6-oxo-1H-pyridine-3-carboxamide
CID 87913020
N-[(2S)-1-(cyanomethylamino)-4-methyl-1-oxopentan-2-yl]-6-oxo-1H-pyridine-3-carboxamide
CID 86605303
N-[(2S)-1-(cyanomethylamino)-4-methyl-1-oxopentan-2-yl]-1H-indole-5-carboxamide
CID 59878895
N-[(2S)-1-(cyanomethylamino)-3-(4-hydroxy-3-iodo-5-methylphenyl)-1-oxopropan-2-yl]-4-morpholin-4-ylbenzamide
CID 11671169

Frequently Asked Questions

What is the IUPAC name of N-[1-(cyanomethylamino)-4-methyl-1-oxopentan-2-yl]-4-(4-methylpiperazin-1-yl)benzamide?
The IUPAC name of N-[1-(cyanomethylamino)-4-methyl-1-oxopentan-2-yl]-4-(4-methylpiperazin-1-yl)benzamide (CID 18186666) is N-[1-(cyanomethylamino)-4-methyl-1-oxopentan-2-yl]-4-(4-methylpiperazin-1-yl)benzamide.
What is the SMILES notation for N-[1-(cyanomethylamino)-4-methyl-1-oxopentan-2-yl]-4-(4-methylpiperazin-1-yl)benzamide?
The canonical SMILES for N-[1-(cyanomethylamino)-4-methyl-1-oxopentan-2-yl]-4-(4-methylpiperazin-1-yl)benzamide is CC(C)CC(NC(=O)c1ccc(N2CCN(C)CC2)cc1)C(=O)NCC#N.
What is the InChIKey of N-[1-(cyanomethylamino)-4-methyl-1-oxopentan-2-yl]-4-(4-methylpiperazin-1-yl)benzamide?
The InChIKey is HKPLVQFKCVTCTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29N5O2/c1-15(2)14-18(20(27)22-9-8-21)23-19(26)16-4-6-17(7-5-16)25-12-10-24(3)11-13-25/h4-7,15,18H,9-14H2,1-3H3,(H,22,27)(H,23,26).
What are the key properties of N-[1-(cyanomethylamino)-4-methyl-1-oxopentan-2-yl]-4-(4-methylpiperazin-1-yl)benzamide?
N-[1-(cyanomethylamino)-4-methyl-1-oxopentan-2-yl]-4-(4-methylpiperazin-1-yl)benzamide has a molecular weight of 371.49 g/mol, XLogP of 1.22, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(cyanomethylamino)-4-methyl-1-oxopentan-2-yl]-4-(4-methylpiperazin-1-yl)benzamide is sourced from PubChem (CID 18186666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).