N-[N-(4-chloro-2-methylphenyl)-N'-(2-morpholin-4-ylethyl)carbamimidoyl]-3,5-dimethoxybenzamide

C23H29ClN4O4 — CID 50819371

IUPACN-[N-(4-chloro-2-methylphenyl)-N'-(2-morpholin-4-ylethyl)carbamimidoyl]-3,5-dimethoxybenzamide
SMILESCOc1cc(OC)cc(C(=O)N/C(=N\CCN2CCOCC2)Nc2ccc(Cl)cc2C)c1
InChIInChI=1S/C23H29ClN4O4/c1-16-12-18(24)4-5-21(16)26-23(25-6-7-28-8-10-32-11-9-28)27-22(29)17-13-19(30-2)15-20(14-17)31-3/h4-5,12-15H,6-11H2,1-3H3,(H2,25,26,27,29)
InChIKeyBYZWCCXMGGMXKC-UHFFFAOYSA-N
MW460.96 g/mol
LogP3.20
Rot. Bonds7

About N-[N-(4-chloro-2-methylphenyl)-N'-(2-morpholin-4-ylethyl)carbamimidoyl]-3,5-dimethoxybenzamide

N-[N-(4-chloro-2-methylphenyl)-N'-(2-morpholin-4-ylethyl)carbamimidoyl]-3,5-dimethoxybenzamide (PubChem CID 50819371) has the molecular formula C23H29ClN4O4 and a molecular weight of 460.96 g/mol. Its IUPAC name is N-[N-(4-chloro-2-methylphenyl)-N'-(2-morpholin-4-ylethyl)carbamimidoyl]-3,5-dimethoxybenzamide.

Molecular Properties

Compound NameN-[N-(4-chloro-2-methylphenyl)-N'-(2-morpholin-4-ylethyl)carbamimidoyl]-3,5-dimethoxybenzamide
PubChem CID50819371
Molecular FormulaC23H29ClN4O4
Molecular Weight460.96 g/mol
Exact Mass460.19
IUPAC NameN-[N-(4-chloro-2-methylphenyl)-N'-(2-morpholin-4-ylethyl)carbamimidoyl]-3,5-dimethoxybenzamide
SMILESCOc1cc(OC)cc(C(=O)N/C(=N\CCN2CCOCC2)Nc2ccc(Cl)cc2C)c1
InChIInChI=1S/C23H29ClN4O4/c1-16-12-18(24)4-5-21(16)26-23(25-6-7-28-8-10-32-11-9-28)27-22(29)17-13-19(30-2)15-20(14-17)31-3/h4-5,12-15H,6-11H2,1-3H3,(H2,25,26,27,29)
InChIKeyBYZWCCXMGGMXKC-UHFFFAOYSA-N
XLogP3.20
TPSA84.42 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.96
LogP ≤ 53.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-(3,4-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
N-[N-(5-chloro-2-methylphenyl)-N'-(2-morpholin-4-ylethyl)carbamimidoyl]benzamide
CID 50820064
N-[N-(5-chloro-2-methylphenyl)-N'-(2-morpholin-4-ylethyl)carbamimidoyl]-4-methylbenzamide
CID 50820093
N-[N-(3-chloro-4-methylphenyl)-N'-(2-morpholin-4-ylethyl)carbamimidoyl]-3-methoxybenzamide
CID 50819938
N-[N-(4-chloro-2-methylphenyl)-N'-(pyridin-4-ylmethyl)carbamimidoyl]-3,5-dimethoxybenzamide
CID 46297976
N-[N-(3,5-dimethylphenyl)-N'-(2-morpholin-4-ylethyl)carbamimidoyl]-3-methoxybenzamide
CID 50819390
N-[N-(5-chloro-2-methylphenyl)-N'-(oxolan-2-ylmethyl)carbamimidoyl]-3,5-dimethoxybenzamide
CID 50817579
N-[N-(3-fluorophenyl)-N'-(2-morpholin-4-ylethyl)carbamimidoyl]-3-methoxybenzamide
CID 50819646
N-[N-(3-chloro-4-methylphenyl)-N'-(2-morpholin-4-ylethyl)carbamimidoyl]-4-ethoxybenzamide
CID 50820002
3-acetamido-N-[N-(2-methylphenyl)-N'-(2-morpholin-4-ylethyl)carbamimidoyl]benzamide
CID 50819907
N-[N-(4-methoxyphenyl)-N'-(2-morpholin-4-ylethyl)carbamimidoyl]-4-(trifluoromethyl)benzamide
CID 50819416

Frequently Asked Questions

What is the IUPAC name of N-[N-(4-chloro-2-methylphenyl)-N'-(2-morpholin-4-ylethyl)carbamimidoyl]-3,5-dimethoxybenzamide?
The IUPAC name of N-[N-(4-chloro-2-methylphenyl)-N'-(2-morpholin-4-ylethyl)carbamimidoyl]-3,5-dimethoxybenzamide (CID 50819371) is N-[N-(4-chloro-2-methylphenyl)-N'-(2-morpholin-4-ylethyl)carbamimidoyl]-3,5-dimethoxybenzamide.
What is the SMILES notation for N-[N-(4-chloro-2-methylphenyl)-N'-(2-morpholin-4-ylethyl)carbamimidoyl]-3,5-dimethoxybenzamide?
The canonical SMILES for N-[N-(4-chloro-2-methylphenyl)-N'-(2-morpholin-4-ylethyl)carbamimidoyl]-3,5-dimethoxybenzamide is COc1cc(OC)cc(C(=O)N/C(=N\CCN2CCOCC2)Nc2ccc(Cl)cc2C)c1.
What is the InChIKey of N-[N-(4-chloro-2-methylphenyl)-N'-(2-morpholin-4-ylethyl)carbamimidoyl]-3,5-dimethoxybenzamide?
The InChIKey is BYZWCCXMGGMXKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29ClN4O4/c1-16-12-18(24)4-5-21(16)26-23(25-6-7-28-8-10-32-11-9-28)27-22(29)17-13-19(30-2)15-20(14-17)31-3/h4-5,12-15H,6-11H2,1-3H3,(H2,25,26,27,29).
What are the key properties of N-[N-(4-chloro-2-methylphenyl)-N'-(2-morpholin-4-ylethyl)carbamimidoyl]-3,5-dimethoxybenzamide?
N-[N-(4-chloro-2-methylphenyl)-N'-(2-morpholin-4-ylethyl)carbamimidoyl]-3,5-dimethoxybenzamide has a molecular weight of 460.96 g/mol, XLogP of 3.20, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[N-(4-chloro-2-methylphenyl)-N'-(2-morpholin-4-ylethyl)carbamimidoyl]-3,5-dimethoxybenzamide is sourced from PubChem (CID 50819371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).