methyl-[(4-pentylbenzoyl)amino]-phenylazanium chloride

C19H25ClN2O — CID 18531773

IUPACmethyl-[(4-pentylbenzoyl)amino]-phenylazanium chloride
SMILESCCCCCc1ccc(C(=O)N[NH+](C)c2ccccc2)cc1.[Cl-]
InChIInChI=1S/C19H24N2O.ClH/c1-3-4-6-9-16-12-14-17(15-13-16)19(22)20-21(2)18-10-7-5-8-11-18;/h5,7-8,10-15H,3-4,6,9H2,1-2H3,(H,20,22);1H
InChIKeyYJCWFNMBEIWZEN-UHFFFAOYSA-N
MW332.88 g/mol
LogP-0.09
Rot. Bonds7

About methyl-[(4-pentylbenzoyl)amino]-phenylazanium chloride

methyl-[(4-pentylbenzoyl)amino]-phenylazanium chloride (PubChem CID 18531773) has the molecular formula C19H25ClN2O and a molecular weight of 332.88 g/mol. Its IUPAC name is methyl-[(4-pentylbenzoyl)amino]-phenylazanium chloride.

Molecular Properties

Compound Namemethyl-[(4-pentylbenzoyl)amino]-phenylazanium chloride
PubChem CID18531773
Molecular FormulaC19H25ClN2O
Molecular Weight332.88 g/mol
Exact Mass332.17
IUPAC Namemethyl-[(4-pentylbenzoyl)amino]-phenylazanium chloride
SMILESCCCCCc1ccc(C(=O)N[NH+](C)c2ccccc2)cc1.[Cl-]
InChIInChI=1S/C19H24N2O.ClH/c1-3-4-6-9-16-12-14-17(15-13-16)19(22)20-21(2)18-10-7-5-8-11-18;/h5,7-8,10-15H,3-4,6,9H2,1-2H3,(H,20,22);1H
InChIKeyYJCWFNMBEIWZEN-UHFFFAOYSA-N
XLogP-0.09
TPSA33.54 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.88
LogP ≤ 5-0.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2-methyl-2-[(4-pentylbenzoyl)amino]propanoic acid
CID 167119423
(hexanoylamino)-methyl-phenylazanium
CID 5148177
4-pentylbenzoyl bromide
CID 87349955
4-heptyl-N-(1-phenylethyl)benzamide
CID 4027314
carbonic acid;pentylbenzene
CID 157127683
4-butyl-N'-(4-phenylbenzoyl)benzohydrazide
CID 4296967
N'-hydroxy-4-(4-phenylbutyl)benzohydrazide
CID 89470701
4-[2-(4-pentylphenyl)phenyl]benzoic acid
CID 139608159
N-(4-ethylphenyl)-4-pentylbenzamide
CID 142206594
bis(1,4-dioctylbenzene);phthalic acid
CID 174721036
hexylbenzene;hydrogen peroxide
CID 90001206
N-[(Z)-1,3-dichloro-1-(4-pentylphenyl)prop-1-en-2-yl]benzenesulfonamide
CID 134935915

Frequently Asked Questions

What is the IUPAC name of methyl-[(4-pentylbenzoyl)amino]-phenylazanium chloride?
The IUPAC name of methyl-[(4-pentylbenzoyl)amino]-phenylazanium chloride (CID 18531773) is methyl-[(4-pentylbenzoyl)amino]-phenylazanium chloride.
What is the SMILES notation for methyl-[(4-pentylbenzoyl)amino]-phenylazanium chloride?
The canonical SMILES for methyl-[(4-pentylbenzoyl)amino]-phenylazanium chloride is CCCCCc1ccc(C(=O)N[NH+](C)c2ccccc2)cc1.[Cl-].
What is the InChIKey of methyl-[(4-pentylbenzoyl)amino]-phenylazanium chloride?
The InChIKey is YJCWFNMBEIWZEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24N2O.ClH/c1-3-4-6-9-16-12-14-17(15-13-16)19(22)20-21(2)18-10-7-5-8-11-18;/h5,7-8,10-15H,3-4,6,9H2,1-2H3,(H,20,22);1H.
What are the key properties of methyl-[(4-pentylbenzoyl)amino]-phenylazanium chloride?
methyl-[(4-pentylbenzoyl)amino]-phenylazanium chloride has a molecular weight of 332.88 g/mol, XLogP of -0.09, 7 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for methyl-[(4-pentylbenzoyl)amino]-phenylazanium chloride is sourced from PubChem (CID 18531773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).