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

C16H22N4O2 — CID 85049886

IUPAC3-(aminomethyl)-N-[1-(cyanomethylamino)-4-methyl-1-oxopentan-2-yl]benzamide
SMILESCC(C)CC(NC(=O)c1cccc(CN)c1)C(=O)NCC#N
InChIInChI=1S/C16H22N4O2/c1-11(2)8-14(16(22)19-7-6-17)20-15(21)13-5-3-4-12(9-13)10-18/h3-5,9,11,14H,7-8,10,18H2,1-2H3,(H,19,22)(H,20,21)
InChIKeyNOGOTMIFGGUPTB-UHFFFAOYSA-N
MW302.38 g/mol
LogP0.93
Rot. Bonds7

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

3-(aminomethyl)-N-[1-(cyanomethylamino)-4-methyl-1-oxopentan-2-yl]benzamide (PubChem CID 85049886) has the molecular formula C16H22N4O2 and a molecular weight of 302.38 g/mol. Its IUPAC name is 3-(aminomethyl)-N-[1-(cyanomethylamino)-4-methyl-1-oxopentan-2-yl]benzamide.

Molecular Properties

Compound Name3-(aminomethyl)-N-[1-(cyanomethylamino)-4-methyl-1-oxopentan-2-yl]benzamide
PubChem CID85049886
Molecular FormulaC16H22N4O2
Molecular Weight302.38 g/mol
Exact Mass302.17
IUPAC Name3-(aminomethyl)-N-[1-(cyanomethylamino)-4-methyl-1-oxopentan-2-yl]benzamide
SMILESCC(C)CC(NC(=O)c1cccc(CN)c1)C(=O)NCC#N
InChIInChI=1S/C16H22N4O2/c1-11(2)8-14(16(22)19-7-6-17)20-15(21)13-5-3-4-12(9-13)10-18/h3-5,9,11,14H,7-8,10,18H2,1-2H3,(H,19,22)(H,20,21)
InChIKeyNOGOTMIFGGUPTB-UHFFFAOYSA-N
XLogP0.93
TPSA108.01 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.38
LogP ≤ 50.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-[[3-(aminomethyl)benzoyl]amino]-4-methylpentanoate
CID 82546362
4-amino-N-[1-(cyanomethylamino)-4-methyl-1-oxopentan-2-yl]benzamide
CID 57003366
N-[1-(cyanomethylamino)-4-methyl-1-oxopentan-2-yl]-4-hydroxybenzamide
CID 18186637
3-(aminomethyl)-N-(1-hydroxy-4-methylpentan-2-yl)benzamide
CID 61240501
N-[(2S)-1-(cyanomethylamino)-4-methyl-1-oxopentan-2-yl]-1H-indole-5-carboxamide
CID 59878895
3-acetyl-N-[(2R)-3-benzylsulfonyl-1-(cyanomethylamino)-1-oxopropan-2-yl]benzamide
CID 59923426
N-[1-(cyanomethylamino)-4-methyl-1-oxopentan-2-yl]-3-(pyridin-2-ylcarbamoylamino)benzamide
CID 18186667
3-(aminomethyl)-N-butan-2-ylbenzamide
CID 16778307
N-[(2R)-3-benzylsulfonyl-1-(cyanomethylamino)-1-oxopropan-2-yl]benzamide
CID 59923435
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-[1-(cyanomethylamino)-4-methyl-1-oxopentan-2-yl]-4-[3-(dimethylamino)phenoxy]benzamide
CID 87952895

Frequently Asked Questions

What is the IUPAC name of 3-(aminomethyl)-N-[1-(cyanomethylamino)-4-methyl-1-oxopentan-2-yl]benzamide?
The IUPAC name of 3-(aminomethyl)-N-[1-(cyanomethylamino)-4-methyl-1-oxopentan-2-yl]benzamide (CID 85049886) is 3-(aminomethyl)-N-[1-(cyanomethylamino)-4-methyl-1-oxopentan-2-yl]benzamide.
What is the SMILES notation for 3-(aminomethyl)-N-[1-(cyanomethylamino)-4-methyl-1-oxopentan-2-yl]benzamide?
The canonical SMILES for 3-(aminomethyl)-N-[1-(cyanomethylamino)-4-methyl-1-oxopentan-2-yl]benzamide is CC(C)CC(NC(=O)c1cccc(CN)c1)C(=O)NCC#N.
What is the InChIKey of 3-(aminomethyl)-N-[1-(cyanomethylamino)-4-methyl-1-oxopentan-2-yl]benzamide?
The InChIKey is NOGOTMIFGGUPTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N4O2/c1-11(2)8-14(16(22)19-7-6-17)20-15(21)13-5-3-4-12(9-13)10-18/h3-5,9,11,14H,7-8,10,18H2,1-2H3,(H,19,22)(H,20,21).
What are the key properties of 3-(aminomethyl)-N-[1-(cyanomethylamino)-4-methyl-1-oxopentan-2-yl]benzamide?
3-(aminomethyl)-N-[1-(cyanomethylamino)-4-methyl-1-oxopentan-2-yl]benzamide has a molecular weight of 302.38 g/mol, XLogP of 0.93, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(aminomethyl)-N-[1-(cyanomethylamino)-4-methyl-1-oxopentan-2-yl]benzamide is sourced from PubChem (CID 85049886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).