(E)-N-[N'-[(E)-(2-chlorophenyl)methylideneamino]carbamimidoyl]-3-phenylprop-2-enamide

C17H15ClN4O — CID 172964207

IUPAC(E)-N-[N'-[(E)-(2-chlorophenyl)methylideneamino]carbamimidoyl]-3-phenylprop-2-enamide
SMILESNC(=N/N=C/c1ccccc1Cl)NC(=O)/C=C/c1ccccc1
InChIInChI=1S/C17H15ClN4O/c18-15-9-5-4-8-14(15)12-20-22-17(19)21-16(23)11-10-13-6-2-1-3-7-13/h1-12H,(H3,19,21,22,23)/b11-10+,20-12+
InChIKeyZTHIILKGTGCHEZ-GZKUGWNMSA-N
MW326.79 g/mol
LogP2.82
Rot. Bonds4

About (E)-N-[N'-[(E)-(2-chlorophenyl)methylideneamino]carbamimidoyl]-3-phenylprop-2-enamide

(E)-N-[N'-[(E)-(2-chlorophenyl)methylideneamino]carbamimidoyl]-3-phenylprop-2-enamide (PubChem CID 172964207) has the molecular formula C17H15ClN4O and a molecular weight of 326.79 g/mol. Its IUPAC name is (E)-N-[N'-[(E)-(2-chlorophenyl)methylideneamino]carbamimidoyl]-3-phenylprop-2-enamide.

Molecular Properties

Compound Name(E)-N-[N'-[(E)-(2-chlorophenyl)methylideneamino]carbamimidoyl]-3-phenylprop-2-enamide
PubChem CID172964207
Molecular FormulaC17H15ClN4O
Molecular Weight326.79 g/mol
Exact Mass326.09
IUPAC Name(E)-N-[N'-[(E)-(2-chlorophenyl)methylideneamino]carbamimidoyl]-3-phenylprop-2-enamide
SMILESNC(=N/N=C/c1ccccc1Cl)NC(=O)/C=C/c1ccccc1
InChIInChI=1S/C17H15ClN4O/c18-15-9-5-4-8-14(15)12-20-22-17(19)21-16(23)11-10-13-6-2-1-3-7-13/h1-12H,(H3,19,21,22,23)/b11-10+,20-12+
InChIKeyZTHIILKGTGCHEZ-GZKUGWNMSA-N
XLogP2.82
TPSA79.84 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.79
LogP ≤ 52.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[N'-[(Z)-(2-chlorophenyl)methylideneamino]carbamimidoyl]acetamide
CID 137198212
[(E)-3-phenylprop-2-enoyl]carbamic acid
CID 140993183
N-(N'-butylcarbamimidoyl)-3-phenylprop-2-enamide
CID 91609124
(E)-3-phenyl-N-[N'-(trifluoromethoxy)carbamimidoyl]prop-2-enamide
CID 173169651
2-amino-1-prop-2-enoxyguanidine;2-chlorobenzaldehyde;2-[(E)-(2-chlorophenyl)methylideneamino]-1-prop-2-enoxyguanidine
CID 172929082
N-[(Z)-N,N'-bis[(E)-(2-chlorophenyl)methylideneamino]carbamimidoyl]benzamide
CID 135834187
2-[(2-chlorophenyl)methylideneamino]-1-(2-ethoxyethoxy)guanidine
CID 140788358
2-chloro-N-[[(1E,4E)-1,5-diphenylpenta-1,4-dien-3-ylidene]amino]benzamide
CID 2227519
2-chloro-N-[(Z)-[(Z)-1,3-diphenylprop-2-enylidene]amino]benzamide
CID 93028108
2-amino-1-butoxyguanidine;1-butoxy-2-[(E)-(2-chlorophenyl)methylideneamino]guanidine;2-chlorobenzaldehyde
CID 172950603
(E)-N-chloro-3-phenylprop-2-enamide
CID 18537372
(E)-3-(2-chlorophenyl)-N-[3-[[(E)-3-(2-chlorophenyl)prop-2-enoyl]amino]-2,2-dimethylpropyl]prop-2-enamide
CID 6258276

Frequently Asked Questions

What is the IUPAC name of (E)-N-[N'-[(E)-(2-chlorophenyl)methylideneamino]carbamimidoyl]-3-phenylprop-2-enamide?
The IUPAC name of (E)-N-[N'-[(E)-(2-chlorophenyl)methylideneamino]carbamimidoyl]-3-phenylprop-2-enamide (CID 172964207) is (E)-N-[N'-[(E)-(2-chlorophenyl)methylideneamino]carbamimidoyl]-3-phenylprop-2-enamide.
What is the SMILES notation for (E)-N-[N'-[(E)-(2-chlorophenyl)methylideneamino]carbamimidoyl]-3-phenylprop-2-enamide?
The canonical SMILES for (E)-N-[N'-[(E)-(2-chlorophenyl)methylideneamino]carbamimidoyl]-3-phenylprop-2-enamide is NC(=N/N=C/c1ccccc1Cl)NC(=O)/C=C/c1ccccc1.
What is the InChIKey of (E)-N-[N'-[(E)-(2-chlorophenyl)methylideneamino]carbamimidoyl]-3-phenylprop-2-enamide?
The InChIKey is ZTHIILKGTGCHEZ-GZKUGWNMSA-N. The full InChI is InChI=1S/C17H15ClN4O/c18-15-9-5-4-8-14(15)12-20-22-17(19)21-16(23)11-10-13-6-2-1-3-7-13/h1-12H,(H3,19,21,22,23)/b11-10+,20-12+.
What are the key properties of (E)-N-[N'-[(E)-(2-chlorophenyl)methylideneamino]carbamimidoyl]-3-phenylprop-2-enamide?
(E)-N-[N'-[(E)-(2-chlorophenyl)methylideneamino]carbamimidoyl]-3-phenylprop-2-enamide has a molecular weight of 326.79 g/mol, XLogP of 2.82, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[N'-[(E)-(2-chlorophenyl)methylideneamino]carbamimidoyl]-3-phenylprop-2-enamide is sourced from PubChem (CID 172964207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).