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

C23H28N4O3 — CID 87952895

IUPACN-[1-(cyanomethylamino)-4-methyl-1-oxopentan-2-yl]-4-[3-(dimethylamino)phenoxy]benzamide
SMILESCC(C)CC(NC(=O)c1ccc(Oc2cccc(N(C)C)c2)cc1)C(=O)NCC#N
InChIInChI=1S/C23H28N4O3/c1-16(2)14-21(23(29)25-13-12-24)26-22(28)17-8-10-19(11-9-17)30-20-7-5-6-18(15-20)27(3)4/h5-11,15-16,21H,13-14H2,1-4H3,(H,25,29)(H,26,28)
InChIKeyCWAFRZRDOFALKX-UHFFFAOYSA-N
MW408.50 g/mol
LogP3.33
Rot. Bonds9

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

N-[1-(cyanomethylamino)-4-methyl-1-oxopentan-2-yl]-4-[3-(dimethylamino)phenoxy]benzamide (PubChem CID 87952895) has the molecular formula C23H28N4O3 and a molecular weight of 408.50 g/mol. Its IUPAC name is N-[1-(cyanomethylamino)-4-methyl-1-oxopentan-2-yl]-4-[3-(dimethylamino)phenoxy]benzamide.

Molecular Properties

Compound NameN-[1-(cyanomethylamino)-4-methyl-1-oxopentan-2-yl]-4-[3-(dimethylamino)phenoxy]benzamide
PubChem CID87952895
Molecular FormulaC23H28N4O3
Molecular Weight408.50 g/mol
Exact Mass408.22
IUPAC NameN-[1-(cyanomethylamino)-4-methyl-1-oxopentan-2-yl]-4-[3-(dimethylamino)phenoxy]benzamide
SMILESCC(C)CC(NC(=O)c1ccc(Oc2cccc(N(C)C)c2)cc1)C(=O)NCC#N
InChIInChI=1S/C23H28N4O3/c1-16(2)14-21(23(29)25-13-12-24)26-22(28)17-8-10-19(11-9-17)30-20-7-5-6-18(15-20)27(3)4/h5-11,15-16,21H,13-14H2,1-4H3,(H,25,29)(H,26,28)
InChIKeyCWAFRZRDOFALKX-UHFFFAOYSA-N
XLogP3.33
TPSA94.46 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.50
LogP ≤ 53.33
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)-4-methyl-1-oxopentan-2-yl]-4-hydroxybenzamide
CID 18186637
4-amino-N-[1-(cyanomethylamino)-4-methyl-1-oxopentan-2-yl]benzamide
CID 57003366
3-(aminomethyl)-N-[1-(cyanomethylamino)-4-methyl-1-oxopentan-2-yl]benzamide
CID 85049886
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
1-N,4-N-bis[(2S)-4-methyl-1-oxo-1-(prop-2-ynylamino)pentan-2-yl]benzene-1,4-dicarboxamide
CID 132534144
N-[(2S)-1-(cyanomethylamino)-4-methyl-1-oxopentan-2-yl]-1H-indole-5-carboxamide
CID 59878895
N-[1-(cyanomethylamino)-4-methyl-1-oxopentan-2-yl]-4-(4-methylpiperazin-1-yl)benzamide
CID 18186666
N-[1-(cyanomethylamino)-1-oxo-4-phenoxybutan-2-yl]benzamide
CID 18421801
N-[1-(cyanomethylamino)-4-methyl-1-oxopentan-2-yl]-3-(pyridin-2-ylcarbamoylamino)benzamide
CID 18186667
methyl (2S)-3-hydroxy-2-[(3-phenoxybenzoyl)amino]propanoate
CID 9277490
methyl 2-[(4-methoxybenzoyl)amino]-4-methylpentanoate
CID 3376404

Frequently Asked Questions

What is the IUPAC name of N-[1-(cyanomethylamino)-4-methyl-1-oxopentan-2-yl]-4-[3-(dimethylamino)phenoxy]benzamide?
The IUPAC name of N-[1-(cyanomethylamino)-4-methyl-1-oxopentan-2-yl]-4-[3-(dimethylamino)phenoxy]benzamide (CID 87952895) is N-[1-(cyanomethylamino)-4-methyl-1-oxopentan-2-yl]-4-[3-(dimethylamino)phenoxy]benzamide.
What is the SMILES notation for N-[1-(cyanomethylamino)-4-methyl-1-oxopentan-2-yl]-4-[3-(dimethylamino)phenoxy]benzamide?
The canonical SMILES for N-[1-(cyanomethylamino)-4-methyl-1-oxopentan-2-yl]-4-[3-(dimethylamino)phenoxy]benzamide is CC(C)CC(NC(=O)c1ccc(Oc2cccc(N(C)C)c2)cc1)C(=O)NCC#N.
What is the InChIKey of N-[1-(cyanomethylamino)-4-methyl-1-oxopentan-2-yl]-4-[3-(dimethylamino)phenoxy]benzamide?
The InChIKey is CWAFRZRDOFALKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N4O3/c1-16(2)14-21(23(29)25-13-12-24)26-22(28)17-8-10-19(11-9-17)30-20-7-5-6-18(15-20)27(3)4/h5-11,15-16,21H,13-14H2,1-4H3,(H,25,29)(H,26,28).
What are the key properties of N-[1-(cyanomethylamino)-4-methyl-1-oxopentan-2-yl]-4-[3-(dimethylamino)phenoxy]benzamide?
N-[1-(cyanomethylamino)-4-methyl-1-oxopentan-2-yl]-4-[3-(dimethylamino)phenoxy]benzamide has a molecular weight of 408.50 g/mol, XLogP of 3.33, 9 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-[3-(dimethylamino)phenoxy]benzamide is sourced from PubChem (CID 87952895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).