4-[[[ethylamino-[(1-phenylcyclopentyl)methylamino]methylidene]amino]methyl]benzamide;hydroiodide

C23H31IN4O — CID 111852467

IUPAC4-[[[ethylamino-[(1-phenylcyclopentyl)methylamino]methylidene]amino]methyl]benzamide;hydroiodide
SMILESCCN/C(=N\Cc1ccc(C(N)=O)cc1)NCC1(c2ccccc2)CCCC1.I
InChIInChI=1S/C23H30N4O.HI/c1-2-25-22(26-16-18-10-12-19(13-11-18)21(24)28)27-17-23(14-6-7-15-23)20-8-4-3-5-9-20;/h3-5,8-13H,2,6-7,14-17H2,1H3,(H2,24,28)(H2,25,26,27);1H
InChIKeyWWYGXZOVOSOUIK-UHFFFAOYSA-N
MW506.43 g/mol
LogP3.97
Rot. Bonds7

About 4-[[[ethylamino-[(1-phenylcyclopentyl)methylamino]methylidene]amino]methyl]benzamide;hydroiodide

4-[[[ethylamino-[(1-phenylcyclopentyl)methylamino]methylidene]amino]methyl]benzamide;hydroiodide (PubChem CID 111852467) has the molecular formula C23H31IN4O and a molecular weight of 506.43 g/mol. Its IUPAC name is 4-[[[ethylamino-[(1-phenylcyclopentyl)methylamino]methylidene]amino]methyl]benzamide;hydroiodide.

Molecular Properties

Compound Name4-[[[ethylamino-[(1-phenylcyclopentyl)methylamino]methylidene]amino]methyl]benzamide;hydroiodide
PubChem CID111852467
Molecular FormulaC23H31IN4O
Molecular Weight506.43 g/mol
Exact Mass506.15
IUPAC Name4-[[[ethylamino-[(1-phenylcyclopentyl)methylamino]methylidene]amino]methyl]benzamide;hydroiodide
SMILESCCN/C(=N\Cc1ccc(C(N)=O)cc1)NCC1(c2ccccc2)CCCC1.I
InChIInChI=1S/C23H30N4O.HI/c1-2-25-22(26-16-18-10-12-19(13-11-18)21(24)28)27-17-23(14-6-7-15-23)20-8-4-3-5-9-20;/h3-5,8-13H,2,6-7,14-17H2,1H3,(H2,24,28)(H2,25,26,27);1H
InChIKeyWWYGXZOVOSOUIK-UHFFFAOYSA-N
XLogP3.97
TPSA79.51 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.43
LogP ≤ 53.97
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'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

1-ethyl-2-[(4-methylsulfonylphenyl)methyl]-3-[(1-phenylcyclobutyl)methyl]guanidine;hydroiodide
CID 111854741
1-ethyl-2-[(4-methylsulfonylphenyl)methyl]-3-[(1-phenylcyclobutyl)methyl]guanidine
CID 111854742
2-[3-[[[ethylamino-[(1-phenylcyclopentyl)methylamino]methylidene]amino]methyl]phenoxy]acetamide;hydroiodide
CID 111999104
2-[[4-[(dimethylamino)methyl]phenyl]methyl]-1-ethyl-3-[(1-phenylcyclopropyl)methyl]guanidine;hydroiodide
CID 111857387
1-ethyl-2-[(4-nitrophenyl)methyl]-3-[(1-phenylcyclopropyl)methyl]guanidine
CID 111856266
N-[5-[[[ethylamino-[(1-phenylcyclopentyl)methylamino]methylidene]amino]methyl]-2-methoxyphenyl]acetamide
CID 111852924
2-[(3,4-dimethoxyphenyl)methyl]-1-ethyl-3-[(1-phenylcyclopropyl)methyl]guanidine
CID 111203066
4-[[[(2,2-diphenylethylamino)-(ethylamino)methylidene]amino]methyl]benzamide
CID 111356892
4-[[[(cyclopropylamino)-(ethylamino)methylidene]amino]methyl]benzamide;hydroiodide
CID 110988661
N-ethyl-4-[[[N'-methyl-N-[(1-phenylcyclopentyl)methyl]carbamimidoyl]amino]methyl]benzamide
CID 111852452
N-ethyl-2-[[ethylamino-[(1-phenylcyclopropyl)methylamino]methylidene]amino]acetamide
CID 111855792
2-benzyl-1-ethyl-3-[(1-hydroxycyclohexyl)methyl]guanidine
CID 110952204

Frequently Asked Questions

What is the IUPAC name of 4-[[[ethylamino-[(1-phenylcyclopentyl)methylamino]methylidene]amino]methyl]benzamide;hydroiodide?
The IUPAC name of 4-[[[ethylamino-[(1-phenylcyclopentyl)methylamino]methylidene]amino]methyl]benzamide;hydroiodide (CID 111852467) is 4-[[[ethylamino-[(1-phenylcyclopentyl)methylamino]methylidene]amino]methyl]benzamide;hydroiodide.
What is the SMILES notation for 4-[[[ethylamino-[(1-phenylcyclopentyl)methylamino]methylidene]amino]methyl]benzamide;hydroiodide?
The canonical SMILES for 4-[[[ethylamino-[(1-phenylcyclopentyl)methylamino]methylidene]amino]methyl]benzamide;hydroiodide is CCN/C(=N\Cc1ccc(C(N)=O)cc1)NCC1(c2ccccc2)CCCC1.I.
What is the InChIKey of 4-[[[ethylamino-[(1-phenylcyclopentyl)methylamino]methylidene]amino]methyl]benzamide;hydroiodide?
The InChIKey is WWYGXZOVOSOUIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N4O.HI/c1-2-25-22(26-16-18-10-12-19(13-11-18)21(24)28)27-17-23(14-6-7-15-23)20-8-4-3-5-9-20;/h3-5,8-13H,2,6-7,14-17H2,1H3,(H2,24,28)(H2,25,26,27);1H.
What are the key properties of 4-[[[ethylamino-[(1-phenylcyclopentyl)methylamino]methylidene]amino]methyl]benzamide;hydroiodide?
4-[[[ethylamino-[(1-phenylcyclopentyl)methylamino]methylidene]amino]methyl]benzamide;hydroiodide has a molecular weight of 506.43 g/mol, XLogP of 3.97, 7 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[ethylamino-[(1-phenylcyclopentyl)methylamino]methylidene]amino]methyl]benzamide;hydroiodide is sourced from PubChem (CID 111852467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).