N-(cyanomethyl)-N-cyclopropyl-3-(propan-2-ylcarbamoylamino)benzamide

C16H20N4O2 — CID 51097004

IUPACN-(cyanomethyl)-N-cyclopropyl-3-(propan-2-ylcarbamoylamino)benzamide
SMILESCC(C)NC(=O)Nc1cccc(C(=O)N(CC#N)C2CC2)c1
InChIInChI=1S/C16H20N4O2/c1-11(2)18-16(22)19-13-5-3-4-12(10-13)15(21)20(9-8-17)14-6-7-14/h3-5,10-11,14H,6-7,9H2,1-2H3,(H2,18,19,22)
InChIKeyUNBUNOIBCJTVSS-UHFFFAOYSA-N
MW300.36 g/mol
LogP2.34
Rot. Bonds5

About N-(cyanomethyl)-N-cyclopropyl-3-(propan-2-ylcarbamoylamino)benzamide

N-(cyanomethyl)-N-cyclopropyl-3-(propan-2-ylcarbamoylamino)benzamide (PubChem CID 51097004) has the molecular formula C16H20N4O2 and a molecular weight of 300.36 g/mol. Its IUPAC name is N-(cyanomethyl)-N-cyclopropyl-3-(propan-2-ylcarbamoylamino)benzamide.

Molecular Properties

Compound NameN-(cyanomethyl)-N-cyclopropyl-3-(propan-2-ylcarbamoylamino)benzamide
PubChem CID51097004
Molecular FormulaC16H20N4O2
Molecular Weight300.36 g/mol
Exact Mass300.16
IUPAC NameN-(cyanomethyl)-N-cyclopropyl-3-(propan-2-ylcarbamoylamino)benzamide
SMILESCC(C)NC(=O)Nc1cccc(C(=O)N(CC#N)C2CC2)c1
InChIInChI=1S/C16H20N4O2/c1-11(2)18-16(22)19-13-5-3-4-12(10-13)15(21)20(9-8-17)14-6-7-14/h3-5,10-11,14H,6-7,9H2,1-2H3,(H2,18,19,22)
InChIKeyUNBUNOIBCJTVSS-UHFFFAOYSA-N
XLogP2.34
TPSA85.23 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.36
LogP ≤ 52.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[cyclopropyl-[3-(propan-2-ylcarbamoylamino)benzoyl]amino]acetic acid
CID 119194825
N-ethyl-N-(oxolan-2-ylmethyl)-3-(propan-2-ylcarbamoylamino)benzamide
CID 47829854
cyclopropylmethyl 3-(propan-2-ylcarbamoylamino)benzoate
CID 47348411
N-ethyl-N-[[(3R)-oxolan-3-yl]methyl]-3-(propan-2-ylcarbamoylamino)benzamide
CID 94800494
N-(2-hydroxypropyl)-3-(propan-2-ylcarbamoylamino)benzamide
CID 78869572
1-(3-acetylphenyl)-3-(1-cyanopropan-2-yl)urea
CID 62093530
N-[3-(propanoylamino)phenyl]-3-(propan-2-ylcarbamoylamino)benzamide
CID 38043079
N-methyl-3-(propan-2-ylcarbamoylamino)-N-(3,3,3-trifluoropropyl)benzamide
CID 86833634
N-methoxy-3-(propan-2-ylcarbamoylamino)benzamide
CID 38039799
N-(3-methoxypropyl)-3-(propan-2-ylcarbamoylamino)benzamide
CID 46437560
N-benzyl-N-butan-2-yl-3-(propan-2-ylcarbamoylamino)benzamide
CID 56536452
N-[2-(2,3-dimethylanilino)-2-oxoethyl]-N-methyl-3-(propan-2-ylcarbamoylamino)benzamide
CID 38035453

Frequently Asked Questions

What is the IUPAC name of N-(cyanomethyl)-N-cyclopropyl-3-(propan-2-ylcarbamoylamino)benzamide?
The IUPAC name of N-(cyanomethyl)-N-cyclopropyl-3-(propan-2-ylcarbamoylamino)benzamide (CID 51097004) is N-(cyanomethyl)-N-cyclopropyl-3-(propan-2-ylcarbamoylamino)benzamide.
What is the SMILES notation for N-(cyanomethyl)-N-cyclopropyl-3-(propan-2-ylcarbamoylamino)benzamide?
The canonical SMILES for N-(cyanomethyl)-N-cyclopropyl-3-(propan-2-ylcarbamoylamino)benzamide is CC(C)NC(=O)Nc1cccc(C(=O)N(CC#N)C2CC2)c1.
What is the InChIKey of N-(cyanomethyl)-N-cyclopropyl-3-(propan-2-ylcarbamoylamino)benzamide?
The InChIKey is UNBUNOIBCJTVSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N4O2/c1-11(2)18-16(22)19-13-5-3-4-12(10-13)15(21)20(9-8-17)14-6-7-14/h3-5,10-11,14H,6-7,9H2,1-2H3,(H2,18,19,22).
What are the key properties of N-(cyanomethyl)-N-cyclopropyl-3-(propan-2-ylcarbamoylamino)benzamide?
N-(cyanomethyl)-N-cyclopropyl-3-(propan-2-ylcarbamoylamino)benzamide has a molecular weight of 300.36 g/mol, XLogP of 2.34, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(cyanomethyl)-N-cyclopropyl-3-(propan-2-ylcarbamoylamino)benzamide is sourced from PubChem (CID 51097004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).