[3-[(4-cyano-3-methoxyphenyl)carbamoylamino]phenyl]methylcarbamic acid;ethane;3-methylpentanenitrile

C25H33N5O4 — CID 142907068

IUPAC[3-[(4-cyano-3-methoxyphenyl)carbamoylamino]phenyl]methylcarbamic acid;ethane;3-methylpentanenitrile
SMILESCC.CCC(C)CC#N.COc1cc(NC(=O)Nc2cccc(CNC(=O)O)c2)ccc1C#N
InChIInChI=1S/C17H16N4O4.C6H11N.C2H6/c1-25-15-8-14(6-5-12(15)9-18)21-16(22)20-13-4-2-3-11(7-13)10-19-17(23)24;1-3-6(2)4-5-7;1-2/h2-8,19H,10H2,1H3,(H,23,24)(H2,20,21,22);6H,3-4H2,1-2H3;1-2H3
InChIKeyNGFBHEFRLLYFOO-UHFFFAOYSA-N
MW467.57 g/mol
LogP5.95
Rot. Bonds7

About [3-[(4-cyano-3-methoxyphenyl)carbamoylamino]phenyl]methylcarbamic acid;ethane;3-methylpentanenitrile

[3-[(4-cyano-3-methoxyphenyl)carbamoylamino]phenyl]methylcarbamic acid;ethane;3-methylpentanenitrile (PubChem CID 142907068) has the molecular formula C25H33N5O4 and a molecular weight of 467.57 g/mol. Its IUPAC name is [3-[(4-cyano-3-methoxyphenyl)carbamoylamino]phenyl]methylcarbamic acid;ethane;3-methylpentanenitrile.

Molecular Properties

Compound Name[3-[(4-cyano-3-methoxyphenyl)carbamoylamino]phenyl]methylcarbamic acid;ethane;3-methylpentanenitrile
PubChem CID142907068
Molecular FormulaC25H33N5O4
Molecular Weight467.57 g/mol
Exact Mass467.25
IUPAC Name[3-[(4-cyano-3-methoxyphenyl)carbamoylamino]phenyl]methylcarbamic acid;ethane;3-methylpentanenitrile
SMILESCC.CCC(C)CC#N.COc1cc(NC(=O)Nc2cccc(CNC(=O)O)c2)ccc1C#N
InChIInChI=1S/C17H16N4O4.C6H11N.C2H6/c1-25-15-8-14(6-5-12(15)9-18)21-16(22)20-13-4-2-3-11(7-13)10-19-17(23)24;1-3-6(2)4-5-7;1-2/h2-8,19H,10H2,1H3,(H,23,24)(H2,20,21,22);6H,3-4H2,1-2H3;1-2H3
InChIKeyNGFBHEFRLLYFOO-UHFFFAOYSA-N
XLogP5.95
TPSA147.27 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.57
LogP ≤ 55.95
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Analyze [3-[(4-cyano-3-methoxyphenyl)carbamoylamino]phenyl]methylcarbamic acid;ethane;3-methylpentanenitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(2R)-1-cyanobutan-2-yl] N-[(1R)-1-[3-[(4-cyano-3-methoxyphenyl)carbamoylamino]phenyl]-2-(methylamino)ethyl]carbamate
CID 142962642
[1-[2-cyanoethyl(2-methylpropyl)amino]-3-propan-2-yloxypropan-2-yl] N-[[3-[(3-methoxy-4-methylphenyl)carbamoylamino]phenyl]methyl]carbamate
CID 18343055
N-[[3-[(2-cyanoacetyl)amino]phenyl]methyl]-3,4-dimethoxybenzamide
CID 108923849
N-[(4-cyano-3-methoxyphenyl)methyl]but-2-ynamide
CID 146090909
[1-cyano-3-[ethyl(methyl)amino]propan-2-yl] N-[[3-[[3-methoxy-4-(1,3-oxazol-5-yl)phenyl]carbamoylamino]phenyl]methyl]carbamate
CID 71063366
N-[3-[[(2-cyanoacetyl)amino]methyl]phenyl]-2-ethylbutanamide
CID 108924026
[(2R)-3-cyano-2-(dimethylamino)propyl] N-[[3-[[3-methoxy-4-(1,3-oxazol-5-yl)phenyl]carbamoylamino]phenyl]methyl]carbamate
CID 59925009
2-[(4-cyano-3-methoxyphenyl)carbamoyl]benzoic acid
CID 85473077
2-[(4-cyano-3-methoxyphenyl)methylamino]-N-ethylpropanamide
CID 106787249
3-[(4-cyano-3-methoxyphenyl)methylamino]benzamide
CID 107811270
2-cyano-N-(4-cyano-3-phenylmethoxyphenyl)acetamide
CID 168523947
(2R)-3-bromo-N-(4-cyano-3-methoxyphenyl)-2-hydroxy-2-methylpropanamide
CID 167451822

Frequently Asked Questions

What is the IUPAC name of [3-[(4-cyano-3-methoxyphenyl)carbamoylamino]phenyl]methylcarbamic acid;ethane;3-methylpentanenitrile?
The IUPAC name of [3-[(4-cyano-3-methoxyphenyl)carbamoylamino]phenyl]methylcarbamic acid;ethane;3-methylpentanenitrile (CID 142907068) is [3-[(4-cyano-3-methoxyphenyl)carbamoylamino]phenyl]methylcarbamic acid;ethane;3-methylpentanenitrile.
What is the SMILES notation for [3-[(4-cyano-3-methoxyphenyl)carbamoylamino]phenyl]methylcarbamic acid;ethane;3-methylpentanenitrile?
The canonical SMILES for [3-[(4-cyano-3-methoxyphenyl)carbamoylamino]phenyl]methylcarbamic acid;ethane;3-methylpentanenitrile is CC.CCC(C)CC#N.COc1cc(NC(=O)Nc2cccc(CNC(=O)O)c2)ccc1C#N.
What is the InChIKey of [3-[(4-cyano-3-methoxyphenyl)carbamoylamino]phenyl]methylcarbamic acid;ethane;3-methylpentanenitrile?
The InChIKey is NGFBHEFRLLYFOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N4O4.C6H11N.C2H6/c1-25-15-8-14(6-5-12(15)9-18)21-16(22)20-13-4-2-3-11(7-13)10-19-17(23)24;1-3-6(2)4-5-7;1-2/h2-8,19H,10H2,1H3,(H,23,24)(H2,20,21,22);6H,3-4H2,1-2H3;1-2H3.
What are the key properties of [3-[(4-cyano-3-methoxyphenyl)carbamoylamino]phenyl]methylcarbamic acid;ethane;3-methylpentanenitrile?
[3-[(4-cyano-3-methoxyphenyl)carbamoylamino]phenyl]methylcarbamic acid;ethane;3-methylpentanenitrile has a molecular weight of 467.57 g/mol, XLogP of 5.95, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(4-cyano-3-methoxyphenyl)carbamoylamino]phenyl]methylcarbamic acid;ethane;3-methylpentanenitrile is sourced from PubChem (CID 142907068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).