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

C21H27ClN4O — CID 111176712

IUPACN-[3-[[[N-[(3-chlorophenyl)methyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]-3-methylbutanamide
SMILESC/N=C(\NCc1cccc(Cl)c1)NCc1cccc(NC(=O)CC(C)C)c1
InChIInChI=1S/C21H27ClN4O/c1-15(2)10-20(27)26-19-9-5-7-17(12-19)14-25-21(23-3)24-13-16-6-4-8-18(22)11-16/h4-9,11-12,15H,10,13-14H2,1-3H3,(H,26,27)(H2,23,24,25)
InChIKeyKYIZTCXDUKENHU-UHFFFAOYSA-N
MW386.93 g/mol
LogP4.19
Rot. Bonds7

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

N-[3-[[[N-[(3-chlorophenyl)methyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]-3-methylbutanamide (PubChem CID 111176712) has the molecular formula C21H27ClN4O and a molecular weight of 386.93 g/mol. Its IUPAC name is N-[3-[[[N-[(3-chlorophenyl)methyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]-3-methylbutanamide.

Molecular Properties

Compound NameN-[3-[[[N-[(3-chlorophenyl)methyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]-3-methylbutanamide
PubChem CID111176712
Molecular FormulaC21H27ClN4O
Molecular Weight386.93 g/mol
Exact Mass386.19
IUPAC NameN-[3-[[[N-[(3-chlorophenyl)methyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]-3-methylbutanamide
SMILESC/N=C(\NCc1cccc(Cl)c1)NCc1cccc(NC(=O)CC(C)C)c1
InChIInChI=1S/C21H27ClN4O/c1-15(2)10-20(27)26-19-9-5-7-17(12-19)14-25-21(23-3)24-13-16-6-4-8-18(22)11-16/h4-9,11-12,15H,10,13-14H2,1-3H3,(H,26,27)(H2,23,24,25)
InChIKeyKYIZTCXDUKENHU-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

3-methyl-N-[3-[[[N'-methyl-N-[(4-methylphenyl)methyl]carbamimidoyl]amino]methyl]phenyl]butanamide
CID 111244021
N-[3-[[(N,N'-dimethylcarbamimidoyl)amino]methyl]phenyl]-3-methylbutanamide;hydroiodide
CID 110918783
3-methyl-N-[3-[[[N'-methyl-N-(3-methylbutan-2-yl)carbamimidoyl]amino]methyl]phenyl]butanamide
CID 111003001
3-methyl-N-[3-[[(N'-methyl-N-prop-2-enylcarbamimidoyl)amino]methyl]phenyl]butanamide;hydroiodide
CID 110983281
N-[3-[[[N-(cyclopropylmethyl)-N'-methylcarbamimidoyl]amino]methyl]phenyl]-3-methylbutanamide;hydroiodide
CID 111868517
N-[3-[[[N-(2-methoxy-2-methylpropyl)-N'-methylcarbamimidoyl]amino]methyl]phenyl]-3-methylbutanamide
CID 111606305
3-methyl-N-[3-[[[N'-methyl-N-[(3-methylthiophen-2-yl)methyl]carbamimidoyl]amino]methyl]phenyl]butanamide
CID 111893061
3-methyl-N-[3-[[[N'-methyl-N-[(5-methylthiophen-2-yl)methyl]carbamimidoyl]amino]methyl]phenyl]butanamide
CID 111898179
N-[3-[[[N-[2-(2-fluorophenyl)ethyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]-3-methylbutanamide
CID 111361887
N-[3-[[[N-[2-(4-methoxyphenoxy)ethyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]-3-methylbutanamide;hydroiodide
CID 111410286
N-[3-[[[N-[2-(2-methoxyphenyl)ethyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]-3-methylbutanamide;hydroiodide
CID 111339548
3-methyl-N-[3-[[[N'-methyl-N-(1-propan-2-ylpiperidin-4-yl)carbamimidoyl]amino]methyl]phenyl]butanamide
CID 111317198

Frequently Asked Questions

What is the IUPAC name of N-[3-[[[N-[(3-chlorophenyl)methyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]-3-methylbutanamide?
The IUPAC name of N-[3-[[[N-[(3-chlorophenyl)methyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]-3-methylbutanamide (CID 111176712) is N-[3-[[[N-[(3-chlorophenyl)methyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]-3-methylbutanamide.
What is the SMILES notation for N-[3-[[[N-[(3-chlorophenyl)methyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]-3-methylbutanamide?
The canonical SMILES for N-[3-[[[N-[(3-chlorophenyl)methyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]-3-methylbutanamide is C/N=C(\NCc1cccc(Cl)c1)NCc1cccc(NC(=O)CC(C)C)c1.
What is the InChIKey of N-[3-[[[N-[(3-chlorophenyl)methyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]-3-methylbutanamide?
The InChIKey is KYIZTCXDUKENHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27ClN4O/c1-15(2)10-20(27)26-19-9-5-7-17(12-19)14-25-21(23-3)24-13-16-6-4-8-18(22)11-16/h4-9,11-12,15H,10,13-14H2,1-3H3,(H,26,27)(H2,23,24,25).
What are the key properties of N-[3-[[[N-[(3-chlorophenyl)methyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]-3-methylbutanamide?
N-[3-[[[N-[(3-chlorophenyl)methyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]-3-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-[(3-chlorophenyl)methyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]-3-methylbutanamide is sourced from PubChem (CID 111176712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).