3-[2-[[N-[2-(2-methoxyphenyl)propyl]-N'-methylcarbamimidoyl]amino]ethyl]-N,N-dimethylbenzamide

C23H32N4O2 — CID 111668640

IUPAC3-[2-[[N-[2-(2-methoxyphenyl)propyl]-N'-methylcarbamimidoyl]amino]ethyl]-N,N-dimethylbenzamide
SMILESC/N=C(/NCCc1cccc(C(=O)N(C)C)c1)NCC(C)c1ccccc1OC
InChIInChI=1S/C23H32N4O2/c1-17(20-11-6-7-12-21(20)29-5)16-26-23(24-2)25-14-13-18-9-8-10-19(15-18)22(28)27(3)4/h6-12,15,17H,13-14,16H2,1-5H3,(H2,24,25,26)
InChIKeyHEIPPXXPCBLSFC-UHFFFAOYSA-N
MW396.54 g/mol
LogP2.91
Rot. Bonds8

About 3-[2-[[N-[2-(2-methoxyphenyl)propyl]-N'-methylcarbamimidoyl]amino]ethyl]-N,N-dimethylbenzamide

3-[2-[[N-[2-(2-methoxyphenyl)propyl]-N'-methylcarbamimidoyl]amino]ethyl]-N,N-dimethylbenzamide (PubChem CID 111668640) has the molecular formula C23H32N4O2 and a molecular weight of 396.54 g/mol. Its IUPAC name is 3-[2-[[N-[2-(2-methoxyphenyl)propyl]-N'-methylcarbamimidoyl]amino]ethyl]-N,N-dimethylbenzamide.

Molecular Properties

Compound Name3-[2-[[N-[2-(2-methoxyphenyl)propyl]-N'-methylcarbamimidoyl]amino]ethyl]-N,N-dimethylbenzamide
PubChem CID111668640
Molecular FormulaC23H32N4O2
Molecular Weight396.54 g/mol
Exact Mass396.25
IUPAC Name3-[2-[[N-[2-(2-methoxyphenyl)propyl]-N'-methylcarbamimidoyl]amino]ethyl]-N,N-dimethylbenzamide
SMILESC/N=C(/NCCc1cccc(C(=O)N(C)C)c1)NCC(C)c1ccccc1OC
InChIInChI=1S/C23H32N4O2/c1-17(20-11-6-7-12-21(20)29-5)16-26-23(24-2)25-14-13-18-9-8-10-19(15-18)22(28)27(3)4/h6-12,15,17H,13-14,16H2,1-5H3,(H2,24,25,26)
InChIKeyHEIPPXXPCBLSFC-UHFFFAOYSA-N
XLogP2.91
TPSA65.96 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.54
LogP ≤ 52.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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

methyl 3-[[N-[2-[3-(dimethylcarbamoyl)phenyl]ethyl]-N'-methylcarbamimidoyl]amino]-2-methylpropanoate
CID 111668666
N,N-dimethyl-3-[2-[[N'-methyl-N-(3-methylbutyl)carbamimidoyl]amino]ethyl]benzamide;hydroiodide
CID 111669109
3-[2-[(N-benzyl-N'-methylcarbamimidoyl)amino]ethyl]-N,N-dimethylbenzamide
CID 111668254
N,N-dimethyl-3-[2-[(N'-methyl-N-propan-2-ylcarbamimidoyl)amino]ethyl]benzamide
CID 111771916
N,N-dimethyl-3-[2-[[N'-methyl-N-[(2,4,6-trimethoxyphenyl)methyl]carbamimidoyl]amino]ethyl]benzamide;hydroiodide
CID 111668487
N,N-dimethyl-3-[2-[[N'-methyl-N-(4-methylpentyl)carbamimidoyl]amino]ethyl]benzamide
CID 111668026
3-[2-[[N-[(4-ethoxy-3-methoxyphenyl)methyl]-N'-methylcarbamimidoyl]amino]ethyl]-N,N-dimethylbenzamide
CID 111667972
3-[2-[[N-[(4-methoxy-3-methylphenyl)methyl]-N'-methylcarbamimidoyl]amino]ethyl]-N,N-dimethylbenzamide;hydroiodide
CID 111668611
3-[2-[[N-[3-(3-methoxyphenyl)propyl]-N'-methylcarbamimidoyl]amino]ethyl]-N,N-dimethylbenzamide
CID 111669074
N,N-dimethyl-3-[2-[[N'-methyl-N-(4-methylpentyl)carbamimidoyl]amino]ethyl]benzamide;hydroiodide
CID 111668025
N,N-dimethyl-3-[2-[[N'-methyl-N-[4-[methyl(propan-2-yl)amino]butyl]carbamimidoyl]amino]ethyl]benzamide;hydroiodide
CID 111668691
N,N-dimethyl-3-[2-[[N'-methyl-N-(2-naphthalen-1-yloxyethyl)carbamimidoyl]amino]ethyl]benzamide;hydroiodide
CID 111670093

Frequently Asked Questions

What is the IUPAC name of 3-[2-[[N-[2-(2-methoxyphenyl)propyl]-N'-methylcarbamimidoyl]amino]ethyl]-N,N-dimethylbenzamide?
The IUPAC name of 3-[2-[[N-[2-(2-methoxyphenyl)propyl]-N'-methylcarbamimidoyl]amino]ethyl]-N,N-dimethylbenzamide (CID 111668640) is 3-[2-[[N-[2-(2-methoxyphenyl)propyl]-N'-methylcarbamimidoyl]amino]ethyl]-N,N-dimethylbenzamide.
What is the SMILES notation for 3-[2-[[N-[2-(2-methoxyphenyl)propyl]-N'-methylcarbamimidoyl]amino]ethyl]-N,N-dimethylbenzamide?
The canonical SMILES for 3-[2-[[N-[2-(2-methoxyphenyl)propyl]-N'-methylcarbamimidoyl]amino]ethyl]-N,N-dimethylbenzamide is C/N=C(/NCCc1cccc(C(=O)N(C)C)c1)NCC(C)c1ccccc1OC.
What is the InChIKey of 3-[2-[[N-[2-(2-methoxyphenyl)propyl]-N'-methylcarbamimidoyl]amino]ethyl]-N,N-dimethylbenzamide?
The InChIKey is HEIPPXXPCBLSFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32N4O2/c1-17(20-11-6-7-12-21(20)29-5)16-26-23(24-2)25-14-13-18-9-8-10-19(15-18)22(28)27(3)4/h6-12,15,17H,13-14,16H2,1-5H3,(H2,24,25,26).
What are the key properties of 3-[2-[[N-[2-(2-methoxyphenyl)propyl]-N'-methylcarbamimidoyl]amino]ethyl]-N,N-dimethylbenzamide?
3-[2-[[N-[2-(2-methoxyphenyl)propyl]-N'-methylcarbamimidoyl]amino]ethyl]-N,N-dimethylbenzamide has a molecular weight of 396.54 g/mol, XLogP of 2.91, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[[N-[2-(2-methoxyphenyl)propyl]-N'-methylcarbamimidoyl]amino]ethyl]-N,N-dimethylbenzamide is sourced from PubChem (CID 111668640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).