N-[N-(5-chloro-2-methylphenyl)-N'-(2-morpholin-4-ylethyl)carbamimidoyl]benzamide

C21H25ClN4O2 — CID 50820064

IUPACN-[N-(5-chloro-2-methylphenyl)-N'-(2-morpholin-4-ylethyl)carbamimidoyl]benzamide
SMILESCc1ccc(Cl)cc1N/C(=N/CCN1CCOCC1)NC(=O)c1ccccc1
InChIInChI=1S/C21H25ClN4O2/c1-16-7-8-18(22)15-19(16)24-21(23-9-10-26-11-13-28-14-12-26)25-20(27)17-5-3-2-4-6-17/h2-8,15H,9-14H2,1H3,(H2,23,24,25,27)
InChIKeyILNDDMKMYDNCKE-UHFFFAOYSA-N
MW400.91 g/mol
LogP3.18
Rot. Bonds5

About N-[N-(5-chloro-2-methylphenyl)-N'-(2-morpholin-4-ylethyl)carbamimidoyl]benzamide

N-[N-(5-chloro-2-methylphenyl)-N'-(2-morpholin-4-ylethyl)carbamimidoyl]benzamide (PubChem CID 50820064) has the molecular formula C21H25ClN4O2 and a molecular weight of 400.91 g/mol. Its IUPAC name is N-[N-(5-chloro-2-methylphenyl)-N'-(2-morpholin-4-ylethyl)carbamimidoyl]benzamide.

Molecular Properties

Compound NameN-[N-(5-chloro-2-methylphenyl)-N'-(2-morpholin-4-ylethyl)carbamimidoyl]benzamide
PubChem CID50820064
Molecular FormulaC21H25ClN4O2
Molecular Weight400.91 g/mol
Exact Mass400.17
IUPAC NameN-[N-(5-chloro-2-methylphenyl)-N'-(2-morpholin-4-ylethyl)carbamimidoyl]benzamide
SMILESCc1ccc(Cl)cc1N/C(=N/CCN1CCOCC1)NC(=O)c1ccccc1
InChIInChI=1S/C21H25ClN4O2/c1-16-7-8-18(22)15-19(16)24-21(23-9-10-26-11-13-28-14-12-26)25-20(27)17-5-3-2-4-6-17/h2-8,15H,9-14H2,1H3,(H2,23,24,25,27)
InChIKeyILNDDMKMYDNCKE-UHFFFAOYSA-N
XLogP3.18
TPSA65.96 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.91
LogP ≤ 53.18
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'}

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Related Compounds

N-[N-(5-chloro-2-methylphenyl)-N'-(2-morpholin-4-ylethyl)carbamimidoyl]-4-methylbenzamide
CID 50820093
N-[N-(4-chloro-2-methylphenyl)-N'-(2-morpholin-4-ylethyl)carbamimidoyl]-4-ethylbenzamide
CID 50819343
N-[N-(4-chloro-2-methylphenyl)-N'-(2-morpholin-4-ylethyl)carbamimidoyl]-3,5-dimethoxybenzamide
CID 50819371
3-acetamido-N-[N-(2-methylphenyl)-N'-(2-morpholin-4-ylethyl)carbamimidoyl]benzamide
CID 50819907
4-tert-butyl-N-[N-(3-chloro-2-methylphenyl)-N'-(2-morpholin-4-ylethyl)carbamimidoyl]benzamide
CID 50820069
methyl 4-[[N'-(2-morpholin-4-ylethyl)-N-phenylcarbamimidoyl]carbamoyl]benzoate
CID 50820218
N-[N-(3-chloro-4-methylphenyl)-N'-(2-morpholin-4-ylethyl)carbamimidoyl]-3-methoxybenzamide
CID 50819938
N-[N-(3-chloro-4-methylphenyl)-N'-(2-morpholin-4-ylethyl)carbamimidoyl]-4-ethoxybenzamide
CID 50820002
N-[N-(3,5-dimethylphenyl)-N'-(2-morpholin-4-ylethyl)carbamimidoyl]-3,4-dimethylbenzamide
CID 50819275
N-[N-(3,4-dimethylphenyl)-N'-(2-morpholin-4-ylethyl)carbamimidoyl]-4-ethylbenzamide
CID 50820068
3-benzamido-4-methyl-N-(2-morpholin-4-ylethyl)benzamide
CID 17226356
4-fluoro-N-[N-(4-fluorophenyl)-N'-(2-morpholin-4-ylethyl)carbamimidoyl]benzamide
CID 50819510

Frequently Asked Questions

What is the IUPAC name of N-[N-(5-chloro-2-methylphenyl)-N'-(2-morpholin-4-ylethyl)carbamimidoyl]benzamide?
The IUPAC name of N-[N-(5-chloro-2-methylphenyl)-N'-(2-morpholin-4-ylethyl)carbamimidoyl]benzamide (CID 50820064) is N-[N-(5-chloro-2-methylphenyl)-N'-(2-morpholin-4-ylethyl)carbamimidoyl]benzamide.
What is the SMILES notation for N-[N-(5-chloro-2-methylphenyl)-N'-(2-morpholin-4-ylethyl)carbamimidoyl]benzamide?
The canonical SMILES for N-[N-(5-chloro-2-methylphenyl)-N'-(2-morpholin-4-ylethyl)carbamimidoyl]benzamide is Cc1ccc(Cl)cc1N/C(=N/CCN1CCOCC1)NC(=O)c1ccccc1.
What is the InChIKey of N-[N-(5-chloro-2-methylphenyl)-N'-(2-morpholin-4-ylethyl)carbamimidoyl]benzamide?
The InChIKey is ILNDDMKMYDNCKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25ClN4O2/c1-16-7-8-18(22)15-19(16)24-21(23-9-10-26-11-13-28-14-12-26)25-20(27)17-5-3-2-4-6-17/h2-8,15H,9-14H2,1H3,(H2,23,24,25,27).
What are the key properties of N-[N-(5-chloro-2-methylphenyl)-N'-(2-morpholin-4-ylethyl)carbamimidoyl]benzamide?
N-[N-(5-chloro-2-methylphenyl)-N'-(2-morpholin-4-ylethyl)carbamimidoyl]benzamide has a molecular weight of 400.91 g/mol, XLogP of 3.18, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[N-(5-chloro-2-methylphenyl)-N'-(2-morpholin-4-ylethyl)carbamimidoyl]benzamide is sourced from PubChem (CID 50820064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).