N-[3-[[[N-[(4-chlorophenyl)methyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]-2-methylbutanamide

C21H27ClN4O — CID 111131496

IUPACN-[3-[[[N-[(4-chlorophenyl)methyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]-2-methylbutanamide
SMILESCCC(C)C(=O)Nc1cccc(CN/C(=N/C)NCc2ccc(Cl)cc2)c1
InChIInChI=1S/C21H27ClN4O/c1-4-15(2)20(27)26-19-7-5-6-17(12-19)14-25-21(23-3)24-13-16-8-10-18(22)11-9-16/h5-12,15H,4,13-14H2,1-3H3,(H,26,27)(H2,23,24,25)
InChIKeySPZUZNYSSKJQBB-UHFFFAOYSA-N
MW386.93 g/mol
LogP4.19
Rot. Bonds7

About N-[3-[[[N-[(4-chlorophenyl)methyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]-2-methylbutanamide

N-[3-[[[N-[(4-chlorophenyl)methyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]-2-methylbutanamide (PubChem CID 111131496) has the molecular formula C21H27ClN4O and a molecular weight of 386.93 g/mol. Its IUPAC name is N-[3-[[[N-[(4-chlorophenyl)methyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]-2-methylbutanamide.

Molecular Properties

Compound NameN-[3-[[[N-[(4-chlorophenyl)methyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]-2-methylbutanamide
PubChem CID111131496
Molecular FormulaC21H27ClN4O
Molecular Weight386.93 g/mol
Exact Mass386.19
IUPAC NameN-[3-[[[N-[(4-chlorophenyl)methyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]-2-methylbutanamide
SMILESCCC(C)C(=O)Nc1cccc(CN/C(=N/C)NCc2ccc(Cl)cc2)c1
InChIInChI=1S/C21H27ClN4O/c1-4-15(2)20(27)26-19-7-5-6-17(12-19)14-25-21(23-3)24-13-16-8-10-18(22)11-9-16/h5-12,15H,4,13-14H2,1-3H3,(H,26,27)(H2,23,24,25)
InChIKeySPZUZNYSSKJQBB-UHFFFAOYSA-N
XLogP4.19
TPSA65.52 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.93
LogP ≤ 54.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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

2-methyl-N-[3-[[(N'-methyl-N-propan-2-ylcarbamimidoyl)amino]methyl]phenyl]butanamide
CID 111125482
N-[3-[[(N-butan-2-yl-N'-methylcarbamimidoyl)amino]methyl]phenyl]-2-methylbutanamide;hydroiodide
CID 110943285
N-[3-[[[N-[2-[di(propan-2-yl)amino]ethyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]-2-methylbutanamide
CID 111248245
N-[3-[[[N-[2-(tert-butylamino)-2-oxoethyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]-2-methylbutanamide
CID 111384643
2-methyl-N-[3-[[[N'-methyl-N-(pyridin-2-ylmethyl)carbamimidoyl]amino]methyl]phenyl]butanamide;hydroiodide
CID 110967845
2-methyl-N-[3-[[[N'-methyl-N-[2-(4-methylsulfonylphenyl)ethyl]carbamimidoyl]amino]methyl]phenyl]butanamide
CID 111613622
N-[3-[[[N-(4-ethoxybutyl)-N'-methylcarbamimidoyl]amino]methyl]phenyl]-2-methylbutanamide
CID 111943907
N-[3-[[[N-[(2-ethoxyphenyl)methyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]-2-methylbutanamide;hydroiodide
CID 111880640
2-methyl-N-[3-[[[N'-methyl-N-[2-(3-methylbutoxy)ethyl]carbamimidoyl]amino]methyl]phenyl]butanamide
CID 111970892
N-[3-[[[N-(2-methoxy-3,3-dimethylbutyl)-N'-methylcarbamimidoyl]amino]methyl]phenyl]-2-methylbutanamide
CID 111710149
2-methyl-N-[3-[[[N'-methyl-N-[2-(4-methylsulfonylphenyl)ethyl]carbamimidoyl]amino]methyl]phenyl]butanamide;hydroiodide
CID 111613621
N-[3-[[[N-(3-ethoxy-4-methylpentyl)-N'-methylcarbamimidoyl]amino]methyl]phenyl]-2-methylbutanamide
CID 111717572

Frequently Asked Questions

What is the IUPAC name of N-[3-[[[N-[(4-chlorophenyl)methyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]-2-methylbutanamide?
The IUPAC name of N-[3-[[[N-[(4-chlorophenyl)methyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]-2-methylbutanamide (CID 111131496) is N-[3-[[[N-[(4-chlorophenyl)methyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]-2-methylbutanamide.
What is the SMILES notation for N-[3-[[[N-[(4-chlorophenyl)methyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]-2-methylbutanamide?
The canonical SMILES for N-[3-[[[N-[(4-chlorophenyl)methyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]-2-methylbutanamide is CCC(C)C(=O)Nc1cccc(CN/C(=N/C)NCc2ccc(Cl)cc2)c1.
What is the InChIKey of N-[3-[[[N-[(4-chlorophenyl)methyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]-2-methylbutanamide?
The InChIKey is SPZUZNYSSKJQBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27ClN4O/c1-4-15(2)20(27)26-19-7-5-6-17(12-19)14-25-21(23-3)24-13-16-8-10-18(22)11-9-16/h5-12,15H,4,13-14H2,1-3H3,(H,26,27)(H2,23,24,25).
What are the key properties of N-[3-[[[N-[(4-chlorophenyl)methyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]-2-methylbutanamide?
N-[3-[[[N-[(4-chlorophenyl)methyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]-2-methylbutanamide has a molecular weight of 386.93 g/mol, XLogP of 4.19, 7 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[[N-[(4-chlorophenyl)methyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]-2-methylbutanamide is sourced from PubChem (CID 111131496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).