N,N-dimethyl-4-[[[N'-methyl-N-[[4-(2-methylpropoxy)phenyl]methyl]carbamimidoyl]amino]methyl]benzamide

C23H32N4O2 — CID 111874553

IUPACN,N-dimethyl-4-[[[N'-methyl-N-[[4-(2-methylpropoxy)phenyl]methyl]carbamimidoyl]amino]methyl]benzamide
SMILESC/N=C(\NCc1ccc(OCC(C)C)cc1)NCc1ccc(C(=O)N(C)C)cc1
InChIInChI=1S/C23H32N4O2/c1-17(2)16-29-21-12-8-19(9-13-21)15-26-23(24-3)25-14-18-6-10-20(11-7-18)22(28)27(4)5/h6-13,17H,14-16H2,1-5H3,(H2,24,25,26)
InChIKeySKPXKIWPJCRSNF-UHFFFAOYSA-N
MW396.54 g/mol
LogP3.29
Rot. Bonds8

About N,N-dimethyl-4-[[[N'-methyl-N-[[4-(2-methylpropoxy)phenyl]methyl]carbamimidoyl]amino]methyl]benzamide

N,N-dimethyl-4-[[[N'-methyl-N-[[4-(2-methylpropoxy)phenyl]methyl]carbamimidoyl]amino]methyl]benzamide (PubChem CID 111874553) has the molecular formula C23H32N4O2 and a molecular weight of 396.54 g/mol. Its IUPAC name is N,N-dimethyl-4-[[[N'-methyl-N-[[4-(2-methylpropoxy)phenyl]methyl]carbamimidoyl]amino]methyl]benzamide.

Molecular Properties

Compound NameN,N-dimethyl-4-[[[N'-methyl-N-[[4-(2-methylpropoxy)phenyl]methyl]carbamimidoyl]amino]methyl]benzamide
PubChem CID111874553
Molecular FormulaC23H32N4O2
Molecular Weight396.54 g/mol
Exact Mass396.25
IUPAC NameN,N-dimethyl-4-[[[N'-methyl-N-[[4-(2-methylpropoxy)phenyl]methyl]carbamimidoyl]amino]methyl]benzamide
SMILESC/N=C(\NCc1ccc(OCC(C)C)cc1)NCc1ccc(C(=O)N(C)C)cc1
InChIInChI=1S/C23H32N4O2/c1-17(2)16-29-21-12-8-19(9-13-21)15-26-23(24-3)25-14-18-6-10-20(11-7-18)22(28)27(4)5/h6-13,17H,14-16H2,1-5H3,(H2,24,25,26)
InChIKeySKPXKIWPJCRSNF-UHFFFAOYSA-N
XLogP3.29
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 ≤ 53.29
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

4-[[[N-[[4-(2-methoxyethoxy)phenyl]methyl]-N'-methylcarbamimidoyl]amino]methyl]-N,N-dimethylbenzamide;hydroiodide
CID 111873230
1,2-dimethyl-3-[[4-(2-methylpropoxy)phenyl]methyl]guanidine
CID 110913272
N,N-dimethyl-4-[[[N'-methyl-N-[[4-(phenoxymethyl)phenyl]methyl]carbamimidoyl]amino]methyl]benzamide;hydroiodide
CID 111874948
N,N-dimethyl-1-[[[N'-methyl-N-[[4-(2-methylpropoxy)phenyl]methyl]carbamimidoyl]amino]methyl]cyclopentane-1-carboxamide
CID 111570315
4-[[[N-[[4-(dimethylcarbamoyl)phenyl]methyl]-N'-methylcarbamimidoyl]amino]methyl]benzamide
CID 111875269
4-[[[N-[2-(4-butoxyphenyl)ethyl]-N'-methylcarbamimidoyl]amino]methyl]-N,N-dimethylbenzamide;hydroiodide
CID 111875048
4-[[[N-(2-ethylbutyl)-N'-methylcarbamimidoyl]amino]methyl]-N,N-dimethylbenzamide
CID 111890351
N-butan-2-yl-4-[[[N-[[4-(dimethylcarbamoyl)phenyl]methyl]-N'-methylcarbamimidoyl]amino]methyl]benzamide;hydroiodide
CID 111873620
N,N-dimethyl-4-[[[N'-methyl-N-(naphthalen-2-ylmethyl)carbamimidoyl]amino]methyl]benzamide
CID 111874361
N,N-dimethyl-3-[2-[[N'-methyl-N-[[3-(2-methylpropoxy)phenyl]methyl]carbamimidoyl]amino]ethyl]benzamide;hydroiodide
CID 111670409
4-[[[N-ethyl-N'-[[3-(2-methylpropoxy)phenyl]methyl]carbamimidoyl]amino]methyl]-N,N-dimethylbenzamide;hydroiodide
CID 111875462
4-[[[N-[(3-butoxyphenyl)methyl]-N'-methylcarbamimidoyl]amino]methyl]-N,N-dimethylbenzamide;hydroiodide
CID 111874378

Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-4-[[[N'-methyl-N-[[4-(2-methylpropoxy)phenyl]methyl]carbamimidoyl]amino]methyl]benzamide?
The IUPAC name of N,N-dimethyl-4-[[[N'-methyl-N-[[4-(2-methylpropoxy)phenyl]methyl]carbamimidoyl]amino]methyl]benzamide (CID 111874553) is N,N-dimethyl-4-[[[N'-methyl-N-[[4-(2-methylpropoxy)phenyl]methyl]carbamimidoyl]amino]methyl]benzamide.
What is the SMILES notation for N,N-dimethyl-4-[[[N'-methyl-N-[[4-(2-methylpropoxy)phenyl]methyl]carbamimidoyl]amino]methyl]benzamide?
The canonical SMILES for N,N-dimethyl-4-[[[N'-methyl-N-[[4-(2-methylpropoxy)phenyl]methyl]carbamimidoyl]amino]methyl]benzamide is C/N=C(\NCc1ccc(OCC(C)C)cc1)NCc1ccc(C(=O)N(C)C)cc1.
What is the InChIKey of N,N-dimethyl-4-[[[N'-methyl-N-[[4-(2-methylpropoxy)phenyl]methyl]carbamimidoyl]amino]methyl]benzamide?
The InChIKey is SKPXKIWPJCRSNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32N4O2/c1-17(2)16-29-21-12-8-19(9-13-21)15-26-23(24-3)25-14-18-6-10-20(11-7-18)22(28)27(4)5/h6-13,17H,14-16H2,1-5H3,(H2,24,25,26).
What are the key properties of N,N-dimethyl-4-[[[N'-methyl-N-[[4-(2-methylpropoxy)phenyl]methyl]carbamimidoyl]amino]methyl]benzamide?
N,N-dimethyl-4-[[[N'-methyl-N-[[4-(2-methylpropoxy)phenyl]methyl]carbamimidoyl]amino]methyl]benzamide has a molecular weight of 396.54 g/mol, XLogP of 3.29, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-4-[[[N'-methyl-N-[[4-(2-methylpropoxy)phenyl]methyl]carbamimidoyl]amino]methyl]benzamide is sourced from PubChem (CID 111874553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).