[4-(3-amino-5-chlorophenyl)-2-ethylbutyl]-(3-benzamidopropyl)-dimethylazanium

C24H35ClN3O+ — CID 54212133

IUPAC[4-(3-amino-5-chlorophenyl)-2-ethylbutyl]-(3-benzamidopropyl)-dimethylazanium
SMILESCCC(CCc1cc(N)cc(Cl)c1)C[N+](C)(C)CCCNC(=O)c1ccccc1
InChIInChI=1S/C24H34ClN3O/c1-4-19(11-12-20-15-22(25)17-23(26)16-20)18-28(2,3)14-8-13-27-24(29)21-9-6-5-7-10-21/h5-7,9-10,15-17,19H,4,8,11-14,18,26H2,1-3H3/p+1
InChIKeyPWQWEPBKZPJUTR-UHFFFAOYSA-O
MW417.02 g/mol
LogP4.78
Rot. Bonds11

About [4-(3-amino-5-chlorophenyl)-2-ethylbutyl]-(3-benzamidopropyl)-dimethylazanium

[4-(3-amino-5-chlorophenyl)-2-ethylbutyl]-(3-benzamidopropyl)-dimethylazanium (PubChem CID 54212133) has the molecular formula C24H35ClN3O+ and a molecular weight of 417.02 g/mol. Its IUPAC name is [4-(3-amino-5-chlorophenyl)-2-ethylbutyl]-(3-benzamidopropyl)-dimethylazanium.

Molecular Properties

Compound Name[4-(3-amino-5-chlorophenyl)-2-ethylbutyl]-(3-benzamidopropyl)-dimethylazanium
PubChem CID54212133
Molecular FormulaC24H35ClN3O+
Molecular Weight417.02 g/mol
Exact Mass416.25
IUPAC Name[4-(3-amino-5-chlorophenyl)-2-ethylbutyl]-(3-benzamidopropyl)-dimethylazanium
SMILESCCC(CCc1cc(N)cc(Cl)c1)C[N+](C)(C)CCCNC(=O)c1ccccc1
InChIInChI=1S/C24H34ClN3O/c1-4-19(11-12-20-15-22(25)17-23(26)16-20)18-28(2,3)14-8-13-27-24(29)21-9-6-5-7-10-21/h5-7,9-10,15-17,19H,4,8,11-14,18,26H2,1-3H3/p+1
InChIKeyPWQWEPBKZPJUTR-UHFFFAOYSA-O
XLogP4.78
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.02
LogP ≤ 54.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

[7-(3-amino-5-chlorophenyl)-3-benzamidoheptyl]-ethyl-dimethylazanium
CID 70586318
3-benzamidopropyl-[(3,4-dichlorophenyl)methyl]-dimethylazanium
CID 87782672
2-benzamidoethyl-dimethyl-octylazanium
CID 101426942
2-benzamidoethyl-[2-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]ethyl]-dimethylazanium
CID 58398769
4-amino-N-(3-phenylpropyl)benzamide
CID 10658614
4-chloro-N-(4-phenylbutyl)benzamide
CID 2057490
3-N-[2-(3-chlorophenyl)ethyl]-1-N-pentylbenzene-1,3-dicarboxamide
CID 109056265
N-[3-[[amino-(octylamino)methylidene]amino]propyl]benzamide
CID 111094065
N-[4-(1-aminohexan-2-ylamino)-4-oxobutyl]benzamide
CID 119668614
N-[(2R)-2-ethylpentyl]benzamide
CID 2334822
3-amino-5-chloro-N-(5-hydroxypentyl)benzamide
CID 107316243
3-amino-5-chloro-N-(5-methoxypentyl)benzamide
CID 114129389

Frequently Asked Questions

What is the IUPAC name of [4-(3-amino-5-chlorophenyl)-2-ethylbutyl]-(3-benzamidopropyl)-dimethylazanium?
The IUPAC name of [4-(3-amino-5-chlorophenyl)-2-ethylbutyl]-(3-benzamidopropyl)-dimethylazanium (CID 54212133) is [4-(3-amino-5-chlorophenyl)-2-ethylbutyl]-(3-benzamidopropyl)-dimethylazanium.
What is the SMILES notation for [4-(3-amino-5-chlorophenyl)-2-ethylbutyl]-(3-benzamidopropyl)-dimethylazanium?
The canonical SMILES for [4-(3-amino-5-chlorophenyl)-2-ethylbutyl]-(3-benzamidopropyl)-dimethylazanium is CCC(CCc1cc(N)cc(Cl)c1)C[N+](C)(C)CCCNC(=O)c1ccccc1.
What is the InChIKey of [4-(3-amino-5-chlorophenyl)-2-ethylbutyl]-(3-benzamidopropyl)-dimethylazanium?
The InChIKey is PWQWEPBKZPJUTR-UHFFFAOYSA-O. The full InChI is InChI=1S/C24H34ClN3O/c1-4-19(11-12-20-15-22(25)17-23(26)16-20)18-28(2,3)14-8-13-27-24(29)21-9-6-5-7-10-21/h5-7,9-10,15-17,19H,4,8,11-14,18,26H2,1-3H3/p+1.
What are the key properties of [4-(3-amino-5-chlorophenyl)-2-ethylbutyl]-(3-benzamidopropyl)-dimethylazanium?
[4-(3-amino-5-chlorophenyl)-2-ethylbutyl]-(3-benzamidopropyl)-dimethylazanium has a molecular weight of 417.02 g/mol, XLogP of 4.78, 11 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(3-amino-5-chlorophenyl)-2-ethylbutyl]-(3-benzamidopropyl)-dimethylazanium is sourced from PubChem (CID 54212133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).