[2-[[3-(3-cyanophenyl)-3-oxopropanoyl]amino]-4-(dimethylamino)-5-methylphenyl]carbamic acid

C20H20N4O4 — CID 18613412

IUPAC[2-[[3-(3-cyanophenyl)-3-oxopropanoyl]amino]-4-(dimethylamino)-5-methylphenyl]carbamic acid
SMILESCc1cc(NC(=O)O)c(NC(=O)CC(=O)c2cccc(C#N)c2)cc1N(C)C
InChIInChI=1S/C20H20N4O4/c1-12-7-15(23-20(27)28)16(9-17(12)24(2)3)22-19(26)10-18(25)14-6-4-5-13(8-14)11-21/h4-9,23H,10H2,1-3H3,(H,22,26)(H,27,28)
InChIKeyVKTOPOYXAGLJMA-UHFFFAOYSA-N
MW380.40 g/mol
LogP3.23
Rot. Bonds6

About [2-[[3-(3-cyanophenyl)-3-oxopropanoyl]amino]-4-(dimethylamino)-5-methylphenyl]carbamic acid

[2-[[3-(3-cyanophenyl)-3-oxopropanoyl]amino]-4-(dimethylamino)-5-methylphenyl]carbamic acid (PubChem CID 18613412) has the molecular formula C20H20N4O4 and a molecular weight of 380.40 g/mol. Its IUPAC name is [2-[[3-(3-cyanophenyl)-3-oxopropanoyl]amino]-4-(dimethylamino)-5-methylphenyl]carbamic acid.

Molecular Properties

Compound Name[2-[[3-(3-cyanophenyl)-3-oxopropanoyl]amino]-4-(dimethylamino)-5-methylphenyl]carbamic acid
PubChem CID18613412
Molecular FormulaC20H20N4O4
Molecular Weight380.40 g/mol
Exact Mass380.15
IUPAC Name[2-[[3-(3-cyanophenyl)-3-oxopropanoyl]amino]-4-(dimethylamino)-5-methylphenyl]carbamic acid
SMILESCc1cc(NC(=O)O)c(NC(=O)CC(=O)c2cccc(C#N)c2)cc1N(C)C
InChIInChI=1S/C20H20N4O4/c1-12-7-15(23-20(27)28)16(9-17(12)24(2)3)22-19(26)10-18(25)14-6-4-5-13(8-14)11-21/h4-9,23H,10H2,1-3H3,(H,22,26)(H,27,28)
InChIKeyVKTOPOYXAGLJMA-UHFFFAOYSA-N
XLogP3.23
TPSA122.53 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.40
LogP ≤ 53.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

[2-[[3-(3-cyanophenyl)-3-oxopropanoyl]amino]-5-(dimethylamino)-4-(trifluoromethyl)phenyl]carbamic acid
CID 18613257
[2-[[3-(3-cyanophenyl)-3-oxopropanoyl]amino]-4-propan-2-ylphenyl]carbamic acid
CID 22224565
[4-benzoyl-2-[[3-(3-cyanophenyl)-3-oxopropanoyl]amino]phenyl]carbamic acid
CID 22224646
[2-[[3-(3-cyanophenyl)-3-oxopropanoyl]amino]-4-(3-fluorophenyl)phenyl]carbamic acid
CID 22224573
[2-[[3-(3-cyanophenyl)-3-oxopropanoyl]amino]-5-methoxy-4-pyrrol-1-ylphenyl]carbamic acid
CID 18548918
[2-[[3-(3-cyanophenyl)-3-oxopropanoyl]amino]-4-(2-fluorophenyl)-5-(2-methoxyethoxy)phenyl]carbamic acid
CID 22448896
[2-[[3-(3-cyanophenyl)-3-oxopropanoyl]amino]-4-[2-(2,4-difluorophenyl)ethynyl]phenyl]carbamic acid
CID 152753066
3-cyano-N-[3-(dimethylamino)-4-methylphenyl]benzamide
CID 115377455
[4-chloro-5-(dimethylamino)-2-[[3-[3-(2-methylpyrazol-3-yl)phenyl]-3-oxopropanoyl]amino]phenyl]carbamic acid
CID 18613459
3-cyano-N-methyl-N-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]benzamide
CID 8752557
3-(2-cyanoacetyl)benzonitrile
CID 23423882
3-(3-oxopentanoyl)benzonitrile
CID 63990730

Frequently Asked Questions

What is the IUPAC name of [2-[[3-(3-cyanophenyl)-3-oxopropanoyl]amino]-4-(dimethylamino)-5-methylphenyl]carbamic acid?
The IUPAC name of [2-[[3-(3-cyanophenyl)-3-oxopropanoyl]amino]-4-(dimethylamino)-5-methylphenyl]carbamic acid (CID 18613412) is [2-[[3-(3-cyanophenyl)-3-oxopropanoyl]amino]-4-(dimethylamino)-5-methylphenyl]carbamic acid.
What is the SMILES notation for [2-[[3-(3-cyanophenyl)-3-oxopropanoyl]amino]-4-(dimethylamino)-5-methylphenyl]carbamic acid?
The canonical SMILES for [2-[[3-(3-cyanophenyl)-3-oxopropanoyl]amino]-4-(dimethylamino)-5-methylphenyl]carbamic acid is Cc1cc(NC(=O)O)c(NC(=O)CC(=O)c2cccc(C#N)c2)cc1N(C)C.
What is the InChIKey of [2-[[3-(3-cyanophenyl)-3-oxopropanoyl]amino]-4-(dimethylamino)-5-methylphenyl]carbamic acid?
The InChIKey is VKTOPOYXAGLJMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N4O4/c1-12-7-15(23-20(27)28)16(9-17(12)24(2)3)22-19(26)10-18(25)14-6-4-5-13(8-14)11-21/h4-9,23H,10H2,1-3H3,(H,22,26)(H,27,28).
What are the key properties of [2-[[3-(3-cyanophenyl)-3-oxopropanoyl]amino]-4-(dimethylamino)-5-methylphenyl]carbamic acid?
[2-[[3-(3-cyanophenyl)-3-oxopropanoyl]amino]-4-(dimethylamino)-5-methylphenyl]carbamic acid has a molecular weight of 380.40 g/mol, XLogP of 3.23, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[3-(3-cyanophenyl)-3-oxopropanoyl]amino]-4-(dimethylamino)-5-methylphenyl]carbamic acid is sourced from PubChem (CID 18613412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).