N-[N-(3-chloro-4-methylphenyl)-N'-(2-morpholin-4-ylethyl)carbamimidoyl]-4-ethoxybenzamide

C23H29ClN4O3 — CID 50820002

IUPACN-[N-(3-chloro-4-methylphenyl)-N'-(2-morpholin-4-ylethyl)carbamimidoyl]-4-ethoxybenzamide
SMILESCCOc1ccc(C(=O)N/C(=N\CCN2CCOCC2)Nc2ccc(C)c(Cl)c2)cc1
InChIInChI=1S/C23H29ClN4O3/c1-3-31-20-8-5-18(6-9-20)22(29)27-23(25-10-11-28-12-14-30-15-13-28)26-19-7-4-17(2)21(24)16-19/h4-9,16H,3,10-15H2,1-2H3,(H2,25,26,27,29)
InChIKeyXTMSVMULRSCHAJ-UHFFFAOYSA-N
MW444.96 g/mol
LogP3.58
Rot. Bonds7

About N-[N-(3-chloro-4-methylphenyl)-N'-(2-morpholin-4-ylethyl)carbamimidoyl]-4-ethoxybenzamide

N-[N-(3-chloro-4-methylphenyl)-N'-(2-morpholin-4-ylethyl)carbamimidoyl]-4-ethoxybenzamide (PubChem CID 50820002) has the molecular formula C23H29ClN4O3 and a molecular weight of 444.96 g/mol. Its IUPAC name is N-[N-(3-chloro-4-methylphenyl)-N'-(2-morpholin-4-ylethyl)carbamimidoyl]-4-ethoxybenzamide.

Molecular Properties

Compound NameN-[N-(3-chloro-4-methylphenyl)-N'-(2-morpholin-4-ylethyl)carbamimidoyl]-4-ethoxybenzamide
PubChem CID50820002
Molecular FormulaC23H29ClN4O3
Molecular Weight444.96 g/mol
Exact Mass444.19
IUPAC NameN-[N-(3-chloro-4-methylphenyl)-N'-(2-morpholin-4-ylethyl)carbamimidoyl]-4-ethoxybenzamide
SMILESCCOc1ccc(C(=O)N/C(=N\CCN2CCOCC2)Nc2ccc(C)c(Cl)c2)cc1
InChIInChI=1S/C23H29ClN4O3/c1-3-31-20-8-5-18(6-9-20)22(29)27-23(25-10-11-28-12-14-30-15-13-28)26-19-7-4-17(2)21(24)16-19/h4-9,16H,3,10-15H2,1-2H3,(H2,25,26,27,29)
InChIKeyXTMSVMULRSCHAJ-UHFFFAOYSA-N
XLogP3.58
TPSA75.19 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.96
LogP ≤ 53.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-(3,5-dimethylphenyl)-N'-(2-morpholin-4-ylethyl)carbamimidoyl]-4-ethoxybenzamide
CID 50819479
N-[N-(3-chloro-4-methylphenyl)-N'-(2-morpholin-4-ylethyl)carbamimidoyl]-3-methoxybenzamide
CID 50819938
N-[N-(3,4-dimethylphenyl)-N'-(2-morpholin-4-ylethyl)carbamimidoyl]-4-ethylbenzamide
CID 50820068
N-[N-(3,4-dimethylphenyl)-N'-(2-morpholin-4-ylethyl)carbamimidoyl]-3,5-dimethoxybenzamide
CID 50820098
N-[N-(4-chloro-2-methylphenyl)-N'-(2-morpholin-4-ylethyl)carbamimidoyl]-4-ethylbenzamide
CID 50819343
4-fluoro-N-[N-(4-fluorophenyl)-N'-(2-morpholin-4-ylethyl)carbamimidoyl]benzamide
CID 50819510
N-[N-(3,5-dimethylphenyl)-N'-(2-morpholin-4-ylethyl)carbamimidoyl]-3,4-dimethylbenzamide
CID 50819275
N-[N-(4-methoxyphenyl)-N'-(2-morpholin-4-ylethyl)carbamimidoyl]-4-(trifluoromethyl)benzamide
CID 50819416
N-[N-(5-chloro-2-methylphenyl)-N'-(2-morpholin-4-ylethyl)carbamimidoyl]-4-methylbenzamide
CID 50820093
4-methyl-N-[N'-(2-morpholin-4-ylethyl)-N-(3-propan-2-ylphenyl)carbamimidoyl]benzamide
CID 50819517
4-ethyl-N-[N-(3-fluorophenyl)-N'-(2-morpholin-4-ylethyl)carbamimidoyl]benzamide
CID 50819647
methyl 4-[[N'-(2-morpholin-4-ylethyl)-N-phenylcarbamimidoyl]carbamoyl]benzoate
CID 50820218

Frequently Asked Questions

What is the IUPAC name of N-[N-(3-chloro-4-methylphenyl)-N'-(2-morpholin-4-ylethyl)carbamimidoyl]-4-ethoxybenzamide?
The IUPAC name of N-[N-(3-chloro-4-methylphenyl)-N'-(2-morpholin-4-ylethyl)carbamimidoyl]-4-ethoxybenzamide (CID 50820002) is N-[N-(3-chloro-4-methylphenyl)-N'-(2-morpholin-4-ylethyl)carbamimidoyl]-4-ethoxybenzamide.
What is the SMILES notation for N-[N-(3-chloro-4-methylphenyl)-N'-(2-morpholin-4-ylethyl)carbamimidoyl]-4-ethoxybenzamide?
The canonical SMILES for N-[N-(3-chloro-4-methylphenyl)-N'-(2-morpholin-4-ylethyl)carbamimidoyl]-4-ethoxybenzamide is CCOc1ccc(C(=O)N/C(=N\CCN2CCOCC2)Nc2ccc(C)c(Cl)c2)cc1.
What is the InChIKey of N-[N-(3-chloro-4-methylphenyl)-N'-(2-morpholin-4-ylethyl)carbamimidoyl]-4-ethoxybenzamide?
The InChIKey is XTMSVMULRSCHAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29ClN4O3/c1-3-31-20-8-5-18(6-9-20)22(29)27-23(25-10-11-28-12-14-30-15-13-28)26-19-7-4-17(2)21(24)16-19/h4-9,16H,3,10-15H2,1-2H3,(H2,25,26,27,29).
What are the key properties of N-[N-(3-chloro-4-methylphenyl)-N'-(2-morpholin-4-ylethyl)carbamimidoyl]-4-ethoxybenzamide?
N-[N-(3-chloro-4-methylphenyl)-N'-(2-morpholin-4-ylethyl)carbamimidoyl]-4-ethoxybenzamide has a molecular weight of 444.96 g/mol, XLogP of 3.58, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[N-(3-chloro-4-methylphenyl)-N'-(2-morpholin-4-ylethyl)carbamimidoyl]-4-ethoxybenzamide is sourced from PubChem (CID 50820002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).