N-[3-[[[N-ethyl-N'-[(3-methylphenyl)methyl]carbamimidoyl]amino]methyl]phenyl]cyclobutanecarboxamide

C23H30N4O — CID 111901141

IUPACN-[3-[[[N-ethyl-N'-[(3-methylphenyl)methyl]carbamimidoyl]amino]methyl]phenyl]cyclobutanecarboxamide
SMILESCCN/C(=N\Cc1cccc(C)c1)NCc1cccc(NC(=O)C2CCC2)c1
InChIInChI=1S/C23H30N4O/c1-3-24-23(25-15-18-8-4-7-17(2)13-18)26-16-19-9-5-12-21(14-19)27-22(28)20-10-6-11-20/h4-5,7-9,12-14,20H,3,6,10-11,15-16H2,1-2H3,(H,27,28)(H2,24,25,26)
InChIKeyRKNGLWCRYICTQZ-UHFFFAOYSA-N
MW378.52 g/mol
LogP3.99
Rot. Bonds7

About N-[3-[[[N-ethyl-N'-[(3-methylphenyl)methyl]carbamimidoyl]amino]methyl]phenyl]cyclobutanecarboxamide

N-[3-[[[N-ethyl-N'-[(3-methylphenyl)methyl]carbamimidoyl]amino]methyl]phenyl]cyclobutanecarboxamide (PubChem CID 111901141) has the molecular formula C23H30N4O and a molecular weight of 378.52 g/mol. Its IUPAC name is N-[3-[[[N-ethyl-N'-[(3-methylphenyl)methyl]carbamimidoyl]amino]methyl]phenyl]cyclobutanecarboxamide.

Molecular Properties

Compound NameN-[3-[[[N-ethyl-N'-[(3-methylphenyl)methyl]carbamimidoyl]amino]methyl]phenyl]cyclobutanecarboxamide
PubChem CID111901141
Molecular FormulaC23H30N4O
Molecular Weight378.52 g/mol
Exact Mass378.24
IUPAC NameN-[3-[[[N-ethyl-N'-[(3-methylphenyl)methyl]carbamimidoyl]amino]methyl]phenyl]cyclobutanecarboxamide
SMILESCCN/C(=N\Cc1cccc(C)c1)NCc1cccc(NC(=O)C2CCC2)c1
InChIInChI=1S/C23H30N4O/c1-3-24-23(25-15-18-8-4-7-17(2)13-18)26-16-19-9-5-12-21(14-19)27-22(28)20-10-6-11-20/h4-5,7-9,12-14,20H,3,6,10-11,15-16H2,1-2H3,(H,27,28)(H2,24,25,26)
InChIKeyRKNGLWCRYICTQZ-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 ≤ 500378.52
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'}

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Related Compounds

N-[3-[[[N-ethyl-N'-[(3-methylphenyl)methyl]carbamimidoyl]amino]methyl]phenyl]oxolane-2-carboxamide
CID 111900989
N-[3-[[[ethylamino-[(2-methylphenyl)methylamino]methylidene]amino]methyl]phenyl]cyclobutanecarboxamide;hydroiodide
CID 111359243
N-[3-[[[ethylamino-[(3-methoxyphenyl)methylamino]methylidene]amino]methyl]phenyl]cyclopentanecarboxamide
CID 111250181
N-[3-[[[ethylamino-[(4-methoxyphenyl)methylamino]methylidene]amino]methyl]phenyl]cyclobutanecarboxamide
CID 111182894
N-[3-[[[[(2-chlorophenyl)methylamino]-(ethylamino)methylidene]amino]methyl]phenyl]cyclobutanecarboxamide
CID 111174939
N-[3-[[[(cyclopropylmethylamino)-(ethylamino)methylidene]amino]methyl]phenyl]cyclobutanecarboxamide;hydroiodide
CID 111870181
N-[3-[[[(1,3-benzodioxol-5-ylmethylamino)-(ethylamino)methylidene]amino]methyl]phenyl]cyclopentanecarboxamide
CID 111843698
N-[3-[[[ethylamino-[(4-methoxyphenyl)methylamino]methylidene]amino]methyl]phenyl]cyclopentanecarboxamide;hydroiodide
CID 111183177
N-[3-[[[ethylamino-(pentylamino)methylidene]amino]methyl]phenyl]cyclobutanecarboxamide;hydroiodide
CID 111129568
tert-butyl N-[2-[[N'-[[3-(cyclobutanecarbonylamino)phenyl]methyl]-N-ethylcarbamimidoyl]amino]ethyl]carbamate;hydroiodide
CID 111885344
N-[3-[[[ethylamino-[(2-methylpyrazol-3-yl)methylamino]methylidene]amino]methyl]phenyl]cyclobutanecarboxamide;hydroiodide
CID 111955960
N-[3-[[[ethylamino-[2-(2-methoxy-5-methylphenyl)ethylamino]methylidene]amino]methyl]phenyl]cyclobutanecarboxamide
CID 111388492

Frequently Asked Questions

What is the IUPAC name of N-[3-[[[N-ethyl-N'-[(3-methylphenyl)methyl]carbamimidoyl]amino]methyl]phenyl]cyclobutanecarboxamide?
The IUPAC name of N-[3-[[[N-ethyl-N'-[(3-methylphenyl)methyl]carbamimidoyl]amino]methyl]phenyl]cyclobutanecarboxamide (CID 111901141) is N-[3-[[[N-ethyl-N'-[(3-methylphenyl)methyl]carbamimidoyl]amino]methyl]phenyl]cyclobutanecarboxamide.
What is the SMILES notation for N-[3-[[[N-ethyl-N'-[(3-methylphenyl)methyl]carbamimidoyl]amino]methyl]phenyl]cyclobutanecarboxamide?
The canonical SMILES for N-[3-[[[N-ethyl-N'-[(3-methylphenyl)methyl]carbamimidoyl]amino]methyl]phenyl]cyclobutanecarboxamide is CCN/C(=N\Cc1cccc(C)c1)NCc1cccc(NC(=O)C2CCC2)c1.
What is the InChIKey of N-[3-[[[N-ethyl-N'-[(3-methylphenyl)methyl]carbamimidoyl]amino]methyl]phenyl]cyclobutanecarboxamide?
The InChIKey is RKNGLWCRYICTQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N4O/c1-3-24-23(25-15-18-8-4-7-17(2)13-18)26-16-19-9-5-12-21(14-19)27-22(28)20-10-6-11-20/h4-5,7-9,12-14,20H,3,6,10-11,15-16H2,1-2H3,(H,27,28)(H2,24,25,26).
What are the key properties of N-[3-[[[N-ethyl-N'-[(3-methylphenyl)methyl]carbamimidoyl]amino]methyl]phenyl]cyclobutanecarboxamide?
N-[3-[[[N-ethyl-N'-[(3-methylphenyl)methyl]carbamimidoyl]amino]methyl]phenyl]cyclobutanecarboxamide has a molecular weight of 378.52 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-ethyl-N'-[(3-methylphenyl)methyl]carbamimidoyl]amino]methyl]phenyl]cyclobutanecarboxamide is sourced from PubChem (CID 111901141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).