N-(1-benzylpiperidin-4-yl)-N-[2-(3-chloro-4-fluoroanilino)benzenecarboximidoyl]propanamide

C28H30ClFN4O — CID 145383610

IUPACN-(1-benzylpiperidin-4-yl)-N-[2-(3-chloro-4-fluoroanilino)benzenecarboximidoyl]propanamide
SMILES[H]/N=C(/c1ccccc1Nc1ccc(F)c(Cl)c1)N(C(=O)CC)C1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C28H30ClFN4O/c1-2-27(35)34(22-14-16-33(17-15-22)19-20-8-4-3-5-9-20)28(31)23-10-6-7-11-26(23)32-21-12-13-25(30)24(29)18-21/h3-13,18,22,31-32H,2,14-17,19H2,1H3/b31-28-
InChIKeyWYHNEWINJRDSHR-PNOGMODKSA-N
MW493.03 g/mol
LogP6.45
Rot. Bonds7

About N-(1-benzylpiperidin-4-yl)-N-[2-(3-chloro-4-fluoroanilino)benzenecarboximidoyl]propanamide

N-(1-benzylpiperidin-4-yl)-N-[2-(3-chloro-4-fluoroanilino)benzenecarboximidoyl]propanamide (PubChem CID 145383610) has the molecular formula C28H30ClFN4O and a molecular weight of 493.03 g/mol. Its IUPAC name is N-(1-benzylpiperidin-4-yl)-N-[2-(3-chloro-4-fluoroanilino)benzenecarboximidoyl]propanamide.

Molecular Properties

Compound NameN-(1-benzylpiperidin-4-yl)-N-[2-(3-chloro-4-fluoroanilino)benzenecarboximidoyl]propanamide
PubChem CID145383610
Molecular FormulaC28H30ClFN4O
Molecular Weight493.03 g/mol
Exact Mass492.21
IUPAC NameN-(1-benzylpiperidin-4-yl)-N-[2-(3-chloro-4-fluoroanilino)benzenecarboximidoyl]propanamide
SMILES[H]/N=C(/c1ccccc1Nc1ccc(F)c(Cl)c1)N(C(=O)CC)C1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C28H30ClFN4O/c1-2-27(35)34(22-14-16-33(17-15-22)19-20-8-4-3-5-9-20)28(31)23-10-6-7-11-26(23)32-21-12-13-25(30)24(29)18-21/h3-13,18,22,31-32H,2,14-17,19H2,1H3/b31-28-
InChIKeyWYHNEWINJRDSHR-PNOGMODKSA-N
XLogP6.45
TPSA59.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.03
LogP ≤ 56.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze N-(1-benzylpiperidin-4-yl)-N-[2-(3-chloro-4-fluoroanilino)benzenecarboximidoyl]propanamide 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-(1-benzylpiperidin-4-yl)-N-[2-(3-chloro-4-fluoroanilino)benzenecarboximidoyl]propanamide?
The IUPAC name of N-(1-benzylpiperidin-4-yl)-N-[2-(3-chloro-4-fluoroanilino)benzenecarboximidoyl]propanamide (CID 145383610) is N-(1-benzylpiperidin-4-yl)-N-[2-(3-chloro-4-fluoroanilino)benzenecarboximidoyl]propanamide.
What is the SMILES notation for N-(1-benzylpiperidin-4-yl)-N-[2-(3-chloro-4-fluoroanilino)benzenecarboximidoyl]propanamide?
The canonical SMILES for N-(1-benzylpiperidin-4-yl)-N-[2-(3-chloro-4-fluoroanilino)benzenecarboximidoyl]propanamide is [H]/N=C(/c1ccccc1Nc1ccc(F)c(Cl)c1)N(C(=O)CC)C1CCN(Cc2ccccc2)CC1.
What is the InChIKey of N-(1-benzylpiperidin-4-yl)-N-[2-(3-chloro-4-fluoroanilino)benzenecarboximidoyl]propanamide?
The InChIKey is WYHNEWINJRDSHR-PNOGMODKSA-N. The full InChI is InChI=1S/C28H30ClFN4O/c1-2-27(35)34(22-14-16-33(17-15-22)19-20-8-4-3-5-9-20)28(31)23-10-6-7-11-26(23)32-21-12-13-25(30)24(29)18-21/h3-13,18,22,31-32H,2,14-17,19H2,1H3/b31-28-.
What are the key properties of N-(1-benzylpiperidin-4-yl)-N-[2-(3-chloro-4-fluoroanilino)benzenecarboximidoyl]propanamide?
N-(1-benzylpiperidin-4-yl)-N-[2-(3-chloro-4-fluoroanilino)benzenecarboximidoyl]propanamide has a molecular weight of 493.03 g/mol, XLogP of 6.45, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-benzylpiperidin-4-yl)-N-[2-(3-chloro-4-fluoroanilino)benzenecarboximidoyl]propanamide is sourced from PubChem (CID 145383610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).