N-[3-[[[ethylamino-[2-(2-methoxy-5-methylphenyl)ethylamino]methylidene]amino]methyl]phenyl]cyclobutanecarboxamide

C25H34N4O2 — CID 111388492

IUPACN-[3-[[[ethylamino-[2-(2-methoxy-5-methylphenyl)ethylamino]methylidene]amino]methyl]phenyl]cyclobutanecarboxamide
SMILESCCN/C(=N\Cc1cccc(NC(=O)C2CCC2)c1)NCCc1cc(C)ccc1OC
InChIInChI=1S/C25H34N4O2/c1-4-26-25(27-14-13-21-15-18(2)11-12-23(21)31-3)28-17-19-7-5-10-22(16-19)29-24(30)20-8-6-9-20/h5,7,10-12,15-16,20H,4,6,8-9,13-14,17H2,1-3H3,(H,29,30)(H2,26,27,28)
InChIKeyDAGFPCXZOLKNQD-UHFFFAOYSA-N
MW422.57 g/mol
LogP4.04
Rot. Bonds9

About N-[3-[[[ethylamino-[2-(2-methoxy-5-methylphenyl)ethylamino]methylidene]amino]methyl]phenyl]cyclobutanecarboxamide

N-[3-[[[ethylamino-[2-(2-methoxy-5-methylphenyl)ethylamino]methylidene]amino]methyl]phenyl]cyclobutanecarboxamide (PubChem CID 111388492) has the molecular formula C25H34N4O2 and a molecular weight of 422.57 g/mol. Its IUPAC name is N-[3-[[[ethylamino-[2-(2-methoxy-5-methylphenyl)ethylamino]methylidene]amino]methyl]phenyl]cyclobutanecarboxamide.

Molecular Properties

Compound NameN-[3-[[[ethylamino-[2-(2-methoxy-5-methylphenyl)ethylamino]methylidene]amino]methyl]phenyl]cyclobutanecarboxamide
PubChem CID111388492
Molecular FormulaC25H34N4O2
Molecular Weight422.57 g/mol
Exact Mass422.27
IUPAC NameN-[3-[[[ethylamino-[2-(2-methoxy-5-methylphenyl)ethylamino]methylidene]amino]methyl]phenyl]cyclobutanecarboxamide
SMILESCCN/C(=N\Cc1cccc(NC(=O)C2CCC2)c1)NCCc1cc(C)ccc1OC
InChIInChI=1S/C25H34N4O2/c1-4-26-25(27-14-13-21-15-18(2)11-12-23(21)31-3)28-17-19-7-5-10-22(16-19)29-24(30)20-8-6-9-20/h5,7,10-12,15-16,20H,4,6,8-9,13-14,17H2,1-3H3,(H,29,30)(H2,26,27,28)
InChIKeyDAGFPCXZOLKNQD-UHFFFAOYSA-N
XLogP4.04
TPSA74.75 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.57
LogP ≤ 54.04
H-Bond Donors ≤ 53
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

N-[3-[[[[2-(3,4-dimethoxyphenyl)ethylamino]-(ethylamino)methylidene]amino]methyl]phenyl]cyclobutanecarboxamide
CID 111213695
N-[3-[[[ethylamino-[2-(3-methoxy-4-methylphenyl)ethylamino]methylidene]amino]methyl]phenyl]cyclobutanecarboxamide
CID 111590034
N-[3-[[[N-ethyl-N'-[(3-methylphenyl)methyl]carbamimidoyl]amino]methyl]phenyl]cyclobutanecarboxamide
CID 111901141
N-[3-[[[ethylamino-(3-methoxypropylamino)methylidene]amino]methyl]phenyl]cyclobutanecarboxamide;hydroiodide
CID 110976818
N-[3-[[[ethylamino-(pentylamino)methylidene]amino]methyl]phenyl]cyclobutanecarboxamide;hydroiodide
CID 111129568
N-[3-[[[(cyclopropylmethylamino)-(ethylamino)methylidene]amino]methyl]phenyl]cyclobutanecarboxamide;hydroiodide
CID 111870181
N-[3-[[[ethylamino-[(4-methoxyphenyl)methylamino]methylidene]amino]methyl]phenyl]cyclobutanecarboxamide
CID 111182894
N-[3-[[[ethylamino-[2-(2-methoxyphenyl)ethylamino]methylidene]amino]methyl]phenyl]oxolane-2-carboxamide;hydroiodide
CID 111339198
tert-butyl N-[2-[[N'-[[3-(cyclobutanecarbonylamino)phenyl]methyl]-N-ethylcarbamimidoyl]amino]ethyl]carbamate;hydroiodide
CID 111885344
N-[3-[[[ethylamino-[3-(2-methoxyethoxy)propylamino]methylidene]amino]methyl]phenyl]cyclopentanecarboxamide
CID 111404855
N-[3-[[[(3-ethoxypropylamino)-(ethylamino)methylidene]amino]methyl]phenyl]cyclopentanecarboxamide
CID 111223219
2-[[3-[(dimethylamino)methyl]phenyl]methyl]-1-ethyl-3-[2-(2-methoxy-5-methylphenyl)ethyl]guanidine
CID 111389697

Frequently Asked Questions

What is the IUPAC name of N-[3-[[[ethylamino-[2-(2-methoxy-5-methylphenyl)ethylamino]methylidene]amino]methyl]phenyl]cyclobutanecarboxamide?
The IUPAC name of N-[3-[[[ethylamino-[2-(2-methoxy-5-methylphenyl)ethylamino]methylidene]amino]methyl]phenyl]cyclobutanecarboxamide (CID 111388492) is N-[3-[[[ethylamino-[2-(2-methoxy-5-methylphenyl)ethylamino]methylidene]amino]methyl]phenyl]cyclobutanecarboxamide.
What is the SMILES notation for N-[3-[[[ethylamino-[2-(2-methoxy-5-methylphenyl)ethylamino]methylidene]amino]methyl]phenyl]cyclobutanecarboxamide?
The canonical SMILES for N-[3-[[[ethylamino-[2-(2-methoxy-5-methylphenyl)ethylamino]methylidene]amino]methyl]phenyl]cyclobutanecarboxamide is CCN/C(=N\Cc1cccc(NC(=O)C2CCC2)c1)NCCc1cc(C)ccc1OC.
What is the InChIKey of N-[3-[[[ethylamino-[2-(2-methoxy-5-methylphenyl)ethylamino]methylidene]amino]methyl]phenyl]cyclobutanecarboxamide?
The InChIKey is DAGFPCXZOLKNQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34N4O2/c1-4-26-25(27-14-13-21-15-18(2)11-12-23(21)31-3)28-17-19-7-5-10-22(16-19)29-24(30)20-8-6-9-20/h5,7,10-12,15-16,20H,4,6,8-9,13-14,17H2,1-3H3,(H,29,30)(H2,26,27,28).
What are the key properties of N-[3-[[[ethylamino-[2-(2-methoxy-5-methylphenyl)ethylamino]methylidene]amino]methyl]phenyl]cyclobutanecarboxamide?
N-[3-[[[ethylamino-[2-(2-methoxy-5-methylphenyl)ethylamino]methylidene]amino]methyl]phenyl]cyclobutanecarboxamide has a molecular weight of 422.57 g/mol, XLogP of 4.04, 9 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[[ethylamino-[2-(2-methoxy-5-methylphenyl)ethylamino]methylidene]amino]methyl]phenyl]cyclobutanecarboxamide is sourced from PubChem (CID 111388492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).