N-[3-cyano-4-(2-methylpropyl)phenyl]-2-[(4-fluoroanilino)methyl]-3-iminobutanamide

C22H25FN4O — CID 142010400

IUPACN-[3-cyano-4-(2-methylpropyl)phenyl]-2-[(4-fluoroanilino)methyl]-3-iminobutanamide
SMILES[H]/N=C(\C)C(CNc1ccc(F)cc1)C(=O)Nc1ccc(CC(C)C)c(C#N)c1
InChIInChI=1S/C22H25FN4O/c1-14(2)10-16-4-7-20(11-17(16)12-24)27-22(28)21(15(3)25)13-26-19-8-5-18(23)6-9-19/h4-9,11,14,21,25-26H,10,13H2,1-3H3,(H,27,28)/b25-15+
InChIKeyRBXDTCUICSNRBZ-MFKUBSTISA-N
MW380.47 g/mol
LogP4.60
Rot. Bonds8

About N-[3-cyano-4-(2-methylpropyl)phenyl]-2-[(4-fluoroanilino)methyl]-3-iminobutanamide

N-[3-cyano-4-(2-methylpropyl)phenyl]-2-[(4-fluoroanilino)methyl]-3-iminobutanamide (PubChem CID 142010400) has the molecular formula C22H25FN4O and a molecular weight of 380.47 g/mol. Its IUPAC name is N-[3-cyano-4-(2-methylpropyl)phenyl]-2-[(4-fluoroanilino)methyl]-3-iminobutanamide.

Molecular Properties

Compound NameN-[3-cyano-4-(2-methylpropyl)phenyl]-2-[(4-fluoroanilino)methyl]-3-iminobutanamide
PubChem CID142010400
Molecular FormulaC22H25FN4O
Molecular Weight380.47 g/mol
Exact Mass380.20
IUPAC NameN-[3-cyano-4-(2-methylpropyl)phenyl]-2-[(4-fluoroanilino)methyl]-3-iminobutanamide
SMILES[H]/N=C(\C)C(CNc1ccc(F)cc1)C(=O)Nc1ccc(CC(C)C)c(C#N)c1
InChIInChI=1S/C22H25FN4O/c1-14(2)10-16-4-7-20(11-17(16)12-24)27-22(28)21(15(3)25)13-26-19-8-5-18(23)6-9-19/h4-9,11,14,21,25-26H,10,13H2,1-3H3,(H,27,28)/b25-15+
InChIKeyRBXDTCUICSNRBZ-MFKUBSTISA-N
XLogP4.60
TPSA88.77 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.47
LogP ≤ 54.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze N-[3-cyano-4-(2-methylpropyl)phenyl]-2-[(4-fluoroanilino)methyl]-3-iminobutanamide with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[3-cyano-4-(2-methylpropyl)phenyl]-2-[(4-fluoroanilino)methyl]-3-iminobutanamide?
The IUPAC name of N-[3-cyano-4-(2-methylpropyl)phenyl]-2-[(4-fluoroanilino)methyl]-3-iminobutanamide (CID 142010400) is N-[3-cyano-4-(2-methylpropyl)phenyl]-2-[(4-fluoroanilino)methyl]-3-iminobutanamide.
What is the SMILES notation for N-[3-cyano-4-(2-methylpropyl)phenyl]-2-[(4-fluoroanilino)methyl]-3-iminobutanamide?
The canonical SMILES for N-[3-cyano-4-(2-methylpropyl)phenyl]-2-[(4-fluoroanilino)methyl]-3-iminobutanamide is [H]/N=C(\C)C(CNc1ccc(F)cc1)C(=O)Nc1ccc(CC(C)C)c(C#N)c1.
What is the InChIKey of N-[3-cyano-4-(2-methylpropyl)phenyl]-2-[(4-fluoroanilino)methyl]-3-iminobutanamide?
The InChIKey is RBXDTCUICSNRBZ-MFKUBSTISA-N. The full InChI is InChI=1S/C22H25FN4O/c1-14(2)10-16-4-7-20(11-17(16)12-24)27-22(28)21(15(3)25)13-26-19-8-5-18(23)6-9-19/h4-9,11,14,21,25-26H,10,13H2,1-3H3,(H,27,28)/b25-15+.
What are the key properties of N-[3-cyano-4-(2-methylpropyl)phenyl]-2-[(4-fluoroanilino)methyl]-3-iminobutanamide?
N-[3-cyano-4-(2-methylpropyl)phenyl]-2-[(4-fluoroanilino)methyl]-3-iminobutanamide has a molecular weight of 380.47 g/mol, XLogP of 4.60, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-cyano-4-(2-methylpropyl)phenyl]-2-[(4-fluoroanilino)methyl]-3-iminobutanamide is sourced from PubChem (CID 142010400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).