4-[[[N-(3-anilinopropyl)-N'-methylcarbamimidoyl]amino]methyl]-N,N-dimethylbenzamide

C21H29N5O — CID 111875007

IUPAC4-[[[N-(3-anilinopropyl)-N'-methylcarbamimidoyl]amino]methyl]-N,N-dimethylbenzamide
SMILESC/N=C(\NCCCNc1ccccc1)NCc1ccc(C(=O)N(C)C)cc1
InChIInChI=1S/C21H29N5O/c1-22-21(24-15-7-14-23-19-8-5-4-6-9-19)25-16-17-10-12-18(13-11-17)20(27)26(2)3/h4-6,8-13,23H,7,14-16H2,1-3H3,(H2,22,24,25)
InChIKeyFFYKJEOZJIOJCL-UHFFFAOYSA-N
MW367.50 g/mol
LogP2.56
Rot. Bonds8

About 4-[[[N-(3-anilinopropyl)-N'-methylcarbamimidoyl]amino]methyl]-N,N-dimethylbenzamide

4-[[[N-(3-anilinopropyl)-N'-methylcarbamimidoyl]amino]methyl]-N,N-dimethylbenzamide (PubChem CID 111875007) has the molecular formula C21H29N5O and a molecular weight of 367.50 g/mol. Its IUPAC name is 4-[[[N-(3-anilinopropyl)-N'-methylcarbamimidoyl]amino]methyl]-N,N-dimethylbenzamide.

Molecular Properties

Compound Name4-[[[N-(3-anilinopropyl)-N'-methylcarbamimidoyl]amino]methyl]-N,N-dimethylbenzamide
PubChem CID111875007
Molecular FormulaC21H29N5O
Molecular Weight367.50 g/mol
Exact Mass367.24
IUPAC Name4-[[[N-(3-anilinopropyl)-N'-methylcarbamimidoyl]amino]methyl]-N,N-dimethylbenzamide
SMILESC/N=C(\NCCCNc1ccccc1)NCc1ccc(C(=O)N(C)C)cc1
InChIInChI=1S/C21H29N5O/c1-22-21(24-15-7-14-23-19-8-5-4-6-9-19)25-16-17-10-12-18(13-11-17)20(27)26(2)3/h4-6,8-13,23H,7,14-16H2,1-3H3,(H2,22,24,25)
InChIKeyFFYKJEOZJIOJCL-UHFFFAOYSA-N
XLogP2.56
TPSA68.76 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.50
LogP ≤ 52.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

N,N-dimethyl-4-[[[N'-methyl-N-(5-phenylpentyl)carbamimidoyl]amino]methyl]benzamide;hydroiodide
CID 111873942
4-[[(N-butyl-N'-methylcarbamimidoyl)amino]methyl]-N,N-dimethylbenzamide;hydroiodide
CID 111149451
tert-butyl N-[3-[[N-[[4-(dimethylcarbamoyl)phenyl]methyl]-N'-methylcarbamimidoyl]amino]propyl]carbamate
CID 111873887
4-[[[N-(2-anilino-2-oxoethyl)-N'-methylcarbamimidoyl]amino]methyl]-N,N-dimethylbenzamide
CID 111873147
N,N-dimethyl-4-[[(N'-methyl-N-nonylcarbamimidoyl)amino]methyl]benzamide;hydroiodide
CID 111386192
4-[[[N-[[4-(dimethylcarbamoyl)phenyl]methyl]-N'-methylcarbamimidoyl]amino]methyl]benzamide
CID 111875269
4-[[[N-[3-(dipropylamino)propyl]-N'-methylcarbamimidoyl]amino]methyl]-N,N-dimethylbenzamide
CID 111874541
4-[[[N-[2-(2,2-dimethylpropanoylamino)ethyl]-N'-methylcarbamimidoyl]amino]methyl]-N,N-dimethylbenzamide;hydroiodide
CID 111874982
4-[[[N-[3-[4-(dimethylamino)phenyl]propyl]-N'-methylcarbamimidoyl]amino]methyl]-N,N-dimethylbenzamide;hydroiodide
CID 111872804
4-[[[N-[3-(dimethylamino)-3-oxopropyl]-N'-methylcarbamimidoyl]amino]methyl]-N,N-dimethylbenzamide;hydroiodide
CID 111873566
N,N-dimethyl-4-[[[N'-methyl-N-(2-methylsulfanylethyl)carbamimidoyl]amino]methyl]benzamide
CID 111346125
4-[[[N-[3-[benzyl(methyl)amino]-3-oxopropyl]-N'-methylcarbamimidoyl]amino]methyl]-N,N-dimethylbenzamide;hydroiodide
CID 111875280

Frequently Asked Questions

What is the IUPAC name of 4-[[[N-(3-anilinopropyl)-N'-methylcarbamimidoyl]amino]methyl]-N,N-dimethylbenzamide?
The IUPAC name of 4-[[[N-(3-anilinopropyl)-N'-methylcarbamimidoyl]amino]methyl]-N,N-dimethylbenzamide (CID 111875007) is 4-[[[N-(3-anilinopropyl)-N'-methylcarbamimidoyl]amino]methyl]-N,N-dimethylbenzamide.
What is the SMILES notation for 4-[[[N-(3-anilinopropyl)-N'-methylcarbamimidoyl]amino]methyl]-N,N-dimethylbenzamide?
The canonical SMILES for 4-[[[N-(3-anilinopropyl)-N'-methylcarbamimidoyl]amino]methyl]-N,N-dimethylbenzamide is C/N=C(\NCCCNc1ccccc1)NCc1ccc(C(=O)N(C)C)cc1.
What is the InChIKey of 4-[[[N-(3-anilinopropyl)-N'-methylcarbamimidoyl]amino]methyl]-N,N-dimethylbenzamide?
The InChIKey is FFYKJEOZJIOJCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N5O/c1-22-21(24-15-7-14-23-19-8-5-4-6-9-19)25-16-17-10-12-18(13-11-17)20(27)26(2)3/h4-6,8-13,23H,7,14-16H2,1-3H3,(H2,22,24,25).
What are the key properties of 4-[[[N-(3-anilinopropyl)-N'-methylcarbamimidoyl]amino]methyl]-N,N-dimethylbenzamide?
4-[[[N-(3-anilinopropyl)-N'-methylcarbamimidoyl]amino]methyl]-N,N-dimethylbenzamide has a molecular weight of 367.50 g/mol, XLogP of 2.56, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[N-(3-anilinopropyl)-N'-methylcarbamimidoyl]amino]methyl]-N,N-dimethylbenzamide is sourced from PubChem (CID 111875007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).