N-[N'-[2-(4-chlorophenyl)ethyl]carbamimidoyl]-4-methylbenzamide

C17H18ClN3O — CID 22149216

IUPACN-[N'-[2-(4-chlorophenyl)ethyl]carbamimidoyl]-4-methylbenzamide
SMILESCc1ccc(C(=O)N/C(N)=N/CCc2ccc(Cl)cc2)cc1
InChIInChI=1S/C17H18ClN3O/c1-12-2-6-14(7-3-12)16(22)21-17(19)20-11-10-13-4-8-15(18)9-5-13/h2-9H,10-11H2,1H3,(H3,19,20,21,22)
InChIKeyBKOQLVIAQSTBSY-UHFFFAOYSA-N
MW315.80 g/mol
LogP2.94
Rot. Bonds4

About N-[N'-[2-(4-chlorophenyl)ethyl]carbamimidoyl]-4-methylbenzamide

N-[N'-[2-(4-chlorophenyl)ethyl]carbamimidoyl]-4-methylbenzamide (PubChem CID 22149216) has the molecular formula C17H18ClN3O and a molecular weight of 315.80 g/mol. Its IUPAC name is N-[N'-[2-(4-chlorophenyl)ethyl]carbamimidoyl]-4-methylbenzamide.

Molecular Properties

Compound NameN-[N'-[2-(4-chlorophenyl)ethyl]carbamimidoyl]-4-methylbenzamide
PubChem CID22149216
Molecular FormulaC17H18ClN3O
Molecular Weight315.80 g/mol
Exact Mass315.11
IUPAC NameN-[N'-[2-(4-chlorophenyl)ethyl]carbamimidoyl]-4-methylbenzamide
SMILESCc1ccc(C(=O)N/C(N)=N/CCc2ccc(Cl)cc2)cc1
InChIInChI=1S/C17H18ClN3O/c1-12-2-6-14(7-3-12)16(22)21-17(19)20-11-10-13-4-8-15(18)9-5-13/h2-9H,10-11H2,1H3,(H3,19,20,21,22)
InChIKeyBKOQLVIAQSTBSY-UHFFFAOYSA-N
XLogP2.94
TPSA67.48 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.80
LogP ≤ 52.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[N'-[2-(4-chlorophenyl)ethyl]carbamimidoyl]-4-methylbenzamide?
The IUPAC name of N-[N'-[2-(4-chlorophenyl)ethyl]carbamimidoyl]-4-methylbenzamide (CID 22149216) is N-[N'-[2-(4-chlorophenyl)ethyl]carbamimidoyl]-4-methylbenzamide.
What is the SMILES notation for N-[N'-[2-(4-chlorophenyl)ethyl]carbamimidoyl]-4-methylbenzamide?
The canonical SMILES for N-[N'-[2-(4-chlorophenyl)ethyl]carbamimidoyl]-4-methylbenzamide is Cc1ccc(C(=O)N/C(N)=N/CCc2ccc(Cl)cc2)cc1.
What is the InChIKey of N-[N'-[2-(4-chlorophenyl)ethyl]carbamimidoyl]-4-methylbenzamide?
The InChIKey is BKOQLVIAQSTBSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18ClN3O/c1-12-2-6-14(7-3-12)16(22)21-17(19)20-11-10-13-4-8-15(18)9-5-13/h2-9H,10-11H2,1H3,(H3,19,20,21,22).
What are the key properties of N-[N'-[2-(4-chlorophenyl)ethyl]carbamimidoyl]-4-methylbenzamide?
N-[N'-[2-(4-chlorophenyl)ethyl]carbamimidoyl]-4-methylbenzamide has a molecular weight of 315.80 g/mol, XLogP of 2.94, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[N'-[2-(4-chlorophenyl)ethyl]carbamimidoyl]-4-methylbenzamide is sourced from PubChem (CID 22149216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).