N-[3-[[[N-[2-(2-chlorophenyl)ethyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]cyclobutanecarboxamide

C22H27ClN4O — CID 111882907

IUPACN-[3-[[[N-[2-(2-chlorophenyl)ethyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]cyclobutanecarboxamide
SMILESC/N=C(\NCCc1ccccc1Cl)NCc1cccc(NC(=O)C2CCC2)c1
InChIInChI=1S/C22H27ClN4O/c1-24-22(25-13-12-17-7-2-3-11-20(17)23)26-15-16-6-4-10-19(14-16)27-21(28)18-8-5-9-18/h2-4,6-7,10-11,14,18H,5,8-9,12-13,15H2,1H3,(H,27,28)(H2,24,25,26)
InChIKeyQGNYXRHNXHPTIS-UHFFFAOYSA-N
MW398.94 g/mol
LogP3.99
Rot. Bonds7

About N-[3-[[[N-[2-(2-chlorophenyl)ethyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]cyclobutanecarboxamide

N-[3-[[[N-[2-(2-chlorophenyl)ethyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]cyclobutanecarboxamide (PubChem CID 111882907) has the molecular formula C22H27ClN4O and a molecular weight of 398.94 g/mol. Its IUPAC name is N-[3-[[[N-[2-(2-chlorophenyl)ethyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]cyclobutanecarboxamide.

Molecular Properties

Compound NameN-[3-[[[N-[2-(2-chlorophenyl)ethyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]cyclobutanecarboxamide
PubChem CID111882907
Molecular FormulaC22H27ClN4O
Molecular Weight398.94 g/mol
Exact Mass398.19
IUPAC NameN-[3-[[[N-[2-(2-chlorophenyl)ethyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]cyclobutanecarboxamide
SMILESC/N=C(\NCCc1ccccc1Cl)NCc1cccc(NC(=O)C2CCC2)c1
InChIInChI=1S/C22H27ClN4O/c1-24-22(25-13-12-17-7-2-3-11-20(17)23)26-15-16-6-4-10-19(14-16)27-21(28)18-8-5-9-18/h2-4,6-7,10-11,14,18H,5,8-9,12-13,15H2,1H3,(H,27,28)(H2,24,25,26)
InChIKeyQGNYXRHNXHPTIS-UHFFFAOYSA-N
XLogP3.99
TPSA65.52 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.94
LogP ≤ 53.99
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'}

Analyze N-[3-[[[N-[2-(2-chlorophenyl)ethyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]cyclobutanecarboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[3-[[[N-[2-(1H-indol-3-yl)ethyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]cyclopentanecarboxamide
CID 110997401
N-[3-[[(N-butyl-N'-methylcarbamimidoyl)amino]methyl]phenyl]cyclohexanecarboxamide;hydroiodide
CID 111149723
tert-butyl N-[3-[[N-[[3-(cyclobutanecarbonylamino)phenyl]methyl]-N'-methylcarbamimidoyl]amino]propyl]carbamate
CID 111886979
N-[3-[[[N'-methyl-N-(3-phenoxypropyl)carbamimidoyl]amino]methyl]phenyl]cyclopentanecarboxamide;hydroiodide
CID 111417352
N-[3-[[[N-[(4-methoxyphenyl)methyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]cyclobutanecarboxamide;hydroiodide
CID 111183227
N-[3-[[[N'-methyl-N-[[4-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]methyl]phenyl]cyclobutanecarboxamide
CID 111420325
N-[3-[[[[(2-chlorophenyl)methylamino]-(ethylamino)methylidene]amino]methyl]phenyl]cyclobutanecarboxamide
CID 111174939
N-[3-[[[N-[(5-ethylthiophen-2-yl)methyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]cyclobutanecarboxamide
CID 111957603
N-[3-[[[N-[[2-(difluoromethoxy)phenyl]methyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]cyclopentanecarboxamide;hydroiodide
CID 111866377
N-[3-[[[N'-methyl-N-(pyridin-2-ylmethyl)carbamimidoyl]amino]methyl]phenyl]cyclohexanecarboxamide
CID 110969138
N-[3-[[[N-[2-(tert-butylamino)-2-oxoethyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]cyclobutanecarboxamide;hydroiodide
CID 111383595
N-[3-[[[N'-methyl-N-(2-phenylsulfanylpropyl)carbamimidoyl]amino]methyl]phenyl]cyclobutanecarboxamide
CID 111676906

Frequently Asked Questions

What is the IUPAC name of N-[3-[[[N-[2-(2-chlorophenyl)ethyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]cyclobutanecarboxamide?
The IUPAC name of N-[3-[[[N-[2-(2-chlorophenyl)ethyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]cyclobutanecarboxamide (CID 111882907) is N-[3-[[[N-[2-(2-chlorophenyl)ethyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]cyclobutanecarboxamide.
What is the SMILES notation for N-[3-[[[N-[2-(2-chlorophenyl)ethyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]cyclobutanecarboxamide?
The canonical SMILES for N-[3-[[[N-[2-(2-chlorophenyl)ethyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]cyclobutanecarboxamide is C/N=C(\NCCc1ccccc1Cl)NCc1cccc(NC(=O)C2CCC2)c1.
What is the InChIKey of N-[3-[[[N-[2-(2-chlorophenyl)ethyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]cyclobutanecarboxamide?
The InChIKey is QGNYXRHNXHPTIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27ClN4O/c1-24-22(25-13-12-17-7-2-3-11-20(17)23)26-15-16-6-4-10-19(14-16)27-21(28)18-8-5-9-18/h2-4,6-7,10-11,14,18H,5,8-9,12-13,15H2,1H3,(H,27,28)(H2,24,25,26).
What are the key properties of N-[3-[[[N-[2-(2-chlorophenyl)ethyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]cyclobutanecarboxamide?
N-[3-[[[N-[2-(2-chlorophenyl)ethyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]cyclobutanecarboxamide has a molecular weight of 398.94 g/mol, XLogP of 3.99, 7 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[[N-[2-(2-chlorophenyl)ethyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]cyclobutanecarboxamide is sourced from PubChem (CID 111882907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).