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

C22H27ClN4O2 — CID 50820093

IUPACN-[N-(5-chloro-2-methylphenyl)-N'-(2-morpholin-4-ylethyl)carbamimidoyl]-4-methylbenzamide
SMILESCc1ccc(C(=O)N/C(=N\CCN2CCOCC2)Nc2cc(Cl)ccc2C)cc1
InChIInChI=1S/C22H27ClN4O2/c1-16-3-6-18(7-4-16)21(28)26-22(24-9-10-27-11-13-29-14-12-27)25-20-15-19(23)8-5-17(20)2/h3-8,15H,9-14H2,1-2H3,(H2,24,25,26,28)
InChIKeyFOMYEGZSWFNQDU-UHFFFAOYSA-N
MW414.94 g/mol
LogP3.49
Rot. Bonds5

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

N-[N-(5-chloro-2-methylphenyl)-N'-(2-morpholin-4-ylethyl)carbamimidoyl]-4-methylbenzamide (PubChem CID 50820093) has the molecular formula C22H27ClN4O2 and a molecular weight of 414.94 g/mol. Its IUPAC name is N-[N-(5-chloro-2-methylphenyl)-N'-(2-morpholin-4-ylethyl)carbamimidoyl]-4-methylbenzamide.

Molecular Properties

Compound NameN-[N-(5-chloro-2-methylphenyl)-N'-(2-morpholin-4-ylethyl)carbamimidoyl]-4-methylbenzamide
PubChem CID50820093
Molecular FormulaC22H27ClN4O2
Molecular Weight414.94 g/mol
Exact Mass414.18
IUPAC NameN-[N-(5-chloro-2-methylphenyl)-N'-(2-morpholin-4-ylethyl)carbamimidoyl]-4-methylbenzamide
SMILESCc1ccc(C(=O)N/C(=N\CCN2CCOCC2)Nc2cc(Cl)ccc2C)cc1
InChIInChI=1S/C22H27ClN4O2/c1-16-3-6-18(7-4-16)21(28)26-22(24-9-10-27-11-13-29-14-12-27)25-20-15-19(23)8-5-17(20)2/h3-8,15H,9-14H2,1-2H3,(H2,24,25,26,28)
InChIKeyFOMYEGZSWFNQDU-UHFFFAOYSA-N
XLogP3.49
TPSA65.96 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.94
LogP ≤ 53.49
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]benzamide
CID 50820064
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
N-[N-(3,5-dimethylphenyl)-N'-(2-morpholin-4-ylethyl)carbamimidoyl]-3,4-dimethylbenzamide
CID 50819275
4-methyl-N-[N'-(2-morpholin-4-ylethyl)-N-(3-propan-2-ylphenyl)carbamimidoyl]benzamide
CID 50819517
4-tert-butyl-N-[N-(3-chloro-2-methylphenyl)-N'-(2-morpholin-4-ylethyl)carbamimidoyl]benzamide
CID 50820069
N-[N-(3-chloro-4-methylphenyl)-N'-(2-morpholin-4-ylethyl)carbamimidoyl]-4-ethoxybenzamide
CID 50820002
N-[N-(3,4-dimethylphenyl)-N'-(2-morpholin-4-ylethyl)carbamimidoyl]-4-ethylbenzamide
CID 50820068
3-acetamido-N-[N-(2-methylphenyl)-N'-(2-morpholin-4-ylethyl)carbamimidoyl]benzamide
CID 50819907
N-[N-(3,5-dimethylphenyl)-N'-(2-morpholin-4-ylethyl)carbamimidoyl]-4-ethoxybenzamide
CID 50819479
4-fluoro-N-[N-(4-fluorophenyl)-N'-(2-morpholin-4-ylethyl)carbamimidoyl]benzamide
CID 50819510
methyl 4-[[N'-(2-morpholin-4-ylethyl)-N-phenylcarbamimidoyl]carbamoyl]benzoate
CID 50820218

Frequently Asked Questions

What is the IUPAC name of N-[N-(5-chloro-2-methylphenyl)-N'-(2-morpholin-4-ylethyl)carbamimidoyl]-4-methylbenzamide?
The IUPAC name of N-[N-(5-chloro-2-methylphenyl)-N'-(2-morpholin-4-ylethyl)carbamimidoyl]-4-methylbenzamide (CID 50820093) is N-[N-(5-chloro-2-methylphenyl)-N'-(2-morpholin-4-ylethyl)carbamimidoyl]-4-methylbenzamide.
What is the SMILES notation for N-[N-(5-chloro-2-methylphenyl)-N'-(2-morpholin-4-ylethyl)carbamimidoyl]-4-methylbenzamide?
The canonical SMILES for N-[N-(5-chloro-2-methylphenyl)-N'-(2-morpholin-4-ylethyl)carbamimidoyl]-4-methylbenzamide is Cc1ccc(C(=O)N/C(=N\CCN2CCOCC2)Nc2cc(Cl)ccc2C)cc1.
What is the InChIKey of N-[N-(5-chloro-2-methylphenyl)-N'-(2-morpholin-4-ylethyl)carbamimidoyl]-4-methylbenzamide?
The InChIKey is FOMYEGZSWFNQDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27ClN4O2/c1-16-3-6-18(7-4-16)21(28)26-22(24-9-10-27-11-13-29-14-12-27)25-20-15-19(23)8-5-17(20)2/h3-8,15H,9-14H2,1-2H3,(H2,24,25,26,28).
What are the key properties of N-[N-(5-chloro-2-methylphenyl)-N'-(2-morpholin-4-ylethyl)carbamimidoyl]-4-methylbenzamide?
N-[N-(5-chloro-2-methylphenyl)-N'-(2-morpholin-4-ylethyl)carbamimidoyl]-4-methylbenzamide has a molecular weight of 414.94 g/mol, XLogP of 3.49, 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]-4-methylbenzamide is sourced from PubChem (CID 50820093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).