N-[(3,4-dichlorophenyl)methyl]benzamide;(E)-3-pyridin-4-ylprop-2-enamide

C22H19Cl2N3O2 — CID 175587638

IUPACN-[(3,4-dichlorophenyl)methyl]benzamide;(E)-3-pyridin-4-ylprop-2-enamide
SMILESNC(=O)/C=C/c1ccncc1.O=C(NCc1ccc(Cl)c(Cl)c1)c1ccccc1
InChIInChI=1S/C14H11Cl2NO.C8H8N2O/c15-12-7-6-10(8-13(12)16)9-17-14(18)11-4-2-1-3-5-11;9-8(11)2-1-7-3-5-10-6-4-7/h1-8H,9H2,(H,17,18);1-6H,(H2,9,11)/b;2-1+
InChIKeyAGGFBWIBWWUROR-WLHGVMLRSA-N
MW428.32 g/mol
LogP4.50
Rot. Bonds5

About N-[(3,4-dichlorophenyl)methyl]benzamide;(E)-3-pyridin-4-ylprop-2-enamide

N-[(3,4-dichlorophenyl)methyl]benzamide;(E)-3-pyridin-4-ylprop-2-enamide (PubChem CID 175587638) has the molecular formula C22H19Cl2N3O2 and a molecular weight of 428.32 g/mol. Its IUPAC name is N-[(3,4-dichlorophenyl)methyl]benzamide;(E)-3-pyridin-4-ylprop-2-enamide.

Molecular Properties

Compound NameN-[(3,4-dichlorophenyl)methyl]benzamide;(E)-3-pyridin-4-ylprop-2-enamide
PubChem CID175587638
Molecular FormulaC22H19Cl2N3O2
Molecular Weight428.32 g/mol
Exact Mass427.09
IUPAC NameN-[(3,4-dichlorophenyl)methyl]benzamide;(E)-3-pyridin-4-ylprop-2-enamide
SMILESNC(=O)/C=C/c1ccncc1.O=C(NCc1ccc(Cl)c(Cl)c1)c1ccccc1
InChIInChI=1S/C14H11Cl2NO.C8H8N2O/c15-12-7-6-10(8-13(12)16)9-17-14(18)11-4-2-1-3-5-11;9-8(11)2-1-7-3-5-10-6-4-7/h1-8H,9H2,(H,17,18);1-6H,(H2,9,11)/b;2-1+
InChIKeyAGGFBWIBWWUROR-WLHGVMLRSA-N
XLogP4.50
TPSA85.08 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.32
LogP ≤ 54.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

N-[(3-methoxyphenyl)methyl]benzamide;(E)-3-pyridin-4-ylprop-2-enamide
CID 175587587
N-[(3-chloro-4-fluorophenyl)methyl]benzamide
CID 62721837
2,6-dichloro-4-[(3,4-dichlorophenyl)methylcarbamoyl]benzoic acid
CID 157035965
N-[3-[[[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]amino]methyl]phenyl]pyridine-4-carboxamide
CID 55903196
N-benzylpyridine-4-carboxamide;hydrochloride
CID 110755427
N-[3-(benzamidomethyl)phenyl]pyridine-4-carboxamide
CID 166187411
N-[(3,4-dichlorophenyl)methyl]-3-(4-fluorophenyl)prop-2-enamide
CID 5049384
3,4-dichloro-N-[(3-methylphenyl)methyl]benzamide
CID 38295590
(E)-N-benzyl-3-(3,4-dichlorophenyl)prop-2-enamide
CID 898158
1-N-benzyl-3-N-(3,4-dichlorophenyl)benzene-1,3-dicarboxamide
CID 109054182
N-[(3-chloro-4-propan-2-yloxyphenyl)methyl]pyridine-4-carboxamide
CID 110782158
(E)-1-phenyl-3-pyridin-4-ylprop-2-en-1-one
CID 5357476

Frequently Asked Questions

What is the IUPAC name of N-[(3,4-dichlorophenyl)methyl]benzamide;(E)-3-pyridin-4-ylprop-2-enamide?
The IUPAC name of N-[(3,4-dichlorophenyl)methyl]benzamide;(E)-3-pyridin-4-ylprop-2-enamide (CID 175587638) is N-[(3,4-dichlorophenyl)methyl]benzamide;(E)-3-pyridin-4-ylprop-2-enamide.
What is the SMILES notation for N-[(3,4-dichlorophenyl)methyl]benzamide;(E)-3-pyridin-4-ylprop-2-enamide?
The canonical SMILES for N-[(3,4-dichlorophenyl)methyl]benzamide;(E)-3-pyridin-4-ylprop-2-enamide is NC(=O)/C=C/c1ccncc1.O=C(NCc1ccc(Cl)c(Cl)c1)c1ccccc1.
What is the InChIKey of N-[(3,4-dichlorophenyl)methyl]benzamide;(E)-3-pyridin-4-ylprop-2-enamide?
The InChIKey is AGGFBWIBWWUROR-WLHGVMLRSA-N. The full InChI is InChI=1S/C14H11Cl2NO.C8H8N2O/c15-12-7-6-10(8-13(12)16)9-17-14(18)11-4-2-1-3-5-11;9-8(11)2-1-7-3-5-10-6-4-7/h1-8H,9H2,(H,17,18);1-6H,(H2,9,11)/b;2-1+.
What are the key properties of N-[(3,4-dichlorophenyl)methyl]benzamide;(E)-3-pyridin-4-ylprop-2-enamide?
N-[(3,4-dichlorophenyl)methyl]benzamide;(E)-3-pyridin-4-ylprop-2-enamide has a molecular weight of 428.32 g/mol, XLogP of 4.50, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3,4-dichlorophenyl)methyl]benzamide;(E)-3-pyridin-4-ylprop-2-enamide is sourced from PubChem (CID 175587638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).