4-[[[amino-(3-propan-2-ylanilino)methylidene]amino]methyl]-N-butylbenzamide;hydroiodide

C22H31IN4O — CID 111070823

IUPAC4-[[[amino-(3-propan-2-ylanilino)methylidene]amino]methyl]-N-butylbenzamide;hydroiodide
SMILESCCCCNC(=O)c1ccc(C/N=C(\N)Nc2cccc(C(C)C)c2)cc1.I
InChIInChI=1S/C22H30N4O.HI/c1-4-5-13-24-21(27)18-11-9-17(10-12-18)15-25-22(23)26-20-8-6-7-19(14-20)16(2)3;/h6-12,14,16H,4-5,13,15H2,1-3H3,(H,24,27)(H3,23,25,26);1H
InChIKeySYXOSPUWPROYEW-UHFFFAOYSA-N
MW494.42 g/mol
LogP4.88
Rot. Bonds8

About 4-[[[amino-(3-propan-2-ylanilino)methylidene]amino]methyl]-N-butylbenzamide;hydroiodide

4-[[[amino-(3-propan-2-ylanilino)methylidene]amino]methyl]-N-butylbenzamide;hydroiodide (PubChem CID 111070823) has the molecular formula C22H31IN4O and a molecular weight of 494.42 g/mol. Its IUPAC name is 4-[[[amino-(3-propan-2-ylanilino)methylidene]amino]methyl]-N-butylbenzamide;hydroiodide.

Molecular Properties

Compound Name4-[[[amino-(3-propan-2-ylanilino)methylidene]amino]methyl]-N-butylbenzamide;hydroiodide
PubChem CID111070823
Molecular FormulaC22H31IN4O
Molecular Weight494.42 g/mol
Exact Mass494.15
IUPAC Name4-[[[amino-(3-propan-2-ylanilino)methylidene]amino]methyl]-N-butylbenzamide;hydroiodide
SMILESCCCCNC(=O)c1ccc(C/N=C(\N)Nc2cccc(C(C)C)c2)cc1.I
InChIInChI=1S/C22H30N4O.HI/c1-4-5-13-24-21(27)18-11-9-17(10-12-18)15-25-22(23)26-20-8-6-7-19(14-20)16(2)3;/h6-12,14,16H,4-5,13,15H2,1-3H3,(H,24,27)(H3,23,25,26);1H
InChIKeySYXOSPUWPROYEW-UHFFFAOYSA-N
XLogP4.88
TPSA79.51 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.42
LogP ≤ 54.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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

3-[[[amino-(3-propan-2-ylanilino)methylidene]amino]methyl]-N-propylbenzamide
CID 111058666
4-[[[amino-(4-ethylanilino)methylidene]amino]methyl]-N-butylbenzamide
CID 111070804
2-[(4-methylphenyl)methyl]-1-(3-propan-2-ylphenyl)guanidine;hydroiodide
CID 111025993
4-[[[amino(butylamino)methylidene]amino]methyl]-N-butylbenzamide
CID 111070772
4-[[[amino-(4-propan-2-yloxyanilino)methylidene]amino]methyl]-N-butylbenzamide
CID 111070836
4-[[[amino(butylamino)methylidene]amino]methyl]-N-methylbenzamide;hydroiodide
CID 111048357
4-[[[amino-[4-(trifluoromethoxy)anilino]methylidene]amino]methyl]-N-butylbenzamide;hydroiodide
CID 111070805
N-[2-[[amino-(3-propan-2-ylanilino)methylidene]amino]ethyl]-3-methylbenzamide
CID 111075767
2-[(3-methylphenyl)methyl]-1-(3-propan-2-ylphenyl)guanidine;hydroiodide
CID 111046293
N-[2-[[amino-(3-propan-2-ylanilino)methylidene]amino]ethyl]-3-methoxybenzamide;hydroiodide
CID 111043065
2-[[4-(2,6-dimethylmorpholine-4-carbonyl)phenyl]methyl]-1-(3-propan-2-ylphenyl)guanidine
CID 111083753
1-(3-propan-2-ylphenyl)-2-[(6-propoxy-3-pyridinyl)methyl]guanidine;hydroiodide
CID 111804461

Frequently Asked Questions

What is the IUPAC name of 4-[[[amino-(3-propan-2-ylanilino)methylidene]amino]methyl]-N-butylbenzamide;hydroiodide?
The IUPAC name of 4-[[[amino-(3-propan-2-ylanilino)methylidene]amino]methyl]-N-butylbenzamide;hydroiodide (CID 111070823) is 4-[[[amino-(3-propan-2-ylanilino)methylidene]amino]methyl]-N-butylbenzamide;hydroiodide.
What is the SMILES notation for 4-[[[amino-(3-propan-2-ylanilino)methylidene]amino]methyl]-N-butylbenzamide;hydroiodide?
The canonical SMILES for 4-[[[amino-(3-propan-2-ylanilino)methylidene]amino]methyl]-N-butylbenzamide;hydroiodide is CCCCNC(=O)c1ccc(C/N=C(\N)Nc2cccc(C(C)C)c2)cc1.I.
What is the InChIKey of 4-[[[amino-(3-propan-2-ylanilino)methylidene]amino]methyl]-N-butylbenzamide;hydroiodide?
The InChIKey is SYXOSPUWPROYEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N4O.HI/c1-4-5-13-24-21(27)18-11-9-17(10-12-18)15-25-22(23)26-20-8-6-7-19(14-20)16(2)3;/h6-12,14,16H,4-5,13,15H2,1-3H3,(H,24,27)(H3,23,25,26);1H.
What are the key properties of 4-[[[amino-(3-propan-2-ylanilino)methylidene]amino]methyl]-N-butylbenzamide;hydroiodide?
4-[[[amino-(3-propan-2-ylanilino)methylidene]amino]methyl]-N-butylbenzamide;hydroiodide has a molecular weight of 494.42 g/mol, XLogP of 4.88, 8 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[amino-(3-propan-2-ylanilino)methylidene]amino]methyl]-N-butylbenzamide;hydroiodide is sourced from PubChem (CID 111070823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).