N-(1-amino-1-iminopropan-2-yl)-4-octylbenzamide;hydrochloride

C18H30ClN3O — CID 75170820

IUPACN-(1-amino-1-iminopropan-2-yl)-4-octylbenzamide;hydrochloride
SMILESCl.[H]/N=C(\N)C(C)NC(=O)c1ccc(CCCCCCCC)cc1
InChIInChI=1S/C18H29N3O.ClH/c1-3-4-5-6-7-8-9-15-10-12-16(13-11-15)18(22)21-14(2)17(19)20;/h10-14H,3-9H2,1-2H3,(H3,19,20)(H,21,22);1H
InChIKeyNYYDHNGRNJQFDH-UHFFFAOYSA-N
MW339.91 g/mol
LogP4.07
Rot. Bonds10

About N-(1-amino-1-iminopropan-2-yl)-4-octylbenzamide;hydrochloride

N-(1-amino-1-iminopropan-2-yl)-4-octylbenzamide;hydrochloride (PubChem CID 75170820) has the molecular formula C18H30ClN3O and a molecular weight of 339.91 g/mol. Its IUPAC name is N-(1-amino-1-iminopropan-2-yl)-4-octylbenzamide;hydrochloride.

Molecular Properties

Compound NameN-(1-amino-1-iminopropan-2-yl)-4-octylbenzamide;hydrochloride
PubChem CID75170820
Molecular FormulaC18H30ClN3O
Molecular Weight339.91 g/mol
Exact Mass339.21
IUPAC NameN-(1-amino-1-iminopropan-2-yl)-4-octylbenzamide;hydrochloride
SMILESCl.[H]/N=C(\N)C(C)NC(=O)c1ccc(CCCCCCCC)cc1
InChIInChI=1S/C18H29N3O.ClH/c1-3-4-5-6-7-8-9-15-10-12-16(13-11-15)18(22)21-14(2)17(19)20;/h10-14H,3-9H2,1-2H3,(H3,19,20)(H,21,22);1H
InChIKeyNYYDHNGRNJQFDH-UHFFFAOYSA-N
XLogP4.07
TPSA78.97 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.91
LogP ≤ 54.07
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'}

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Related Compounds

N-(2-amino-2-iminoethyl)-4-octylbenzamide
CID 44544128
hexyl (2S)-2-[(4-butylbenzoyl)amino]propanoate
CID 20837226
4-decylbenzenecarboximidamide;hydrochloride
CID 18941670
N-(1-carbamimidoylcyclopropyl)-4-undecylbenzamide
CID 129231652
(2R)-2-amino-4-(4-octylphenyl)butanimidamide;dihydrochloride
CID 118255375
4-octylbenzamide;hydrochloride
CID 131740255
4-heptyl-N-(1-phenylethyl)benzamide
CID 4027314
(2R)-2-[[4-(4-butylphenyl)benzoyl]amino]propanoic acid
CID 90161880
[(4-hexylbenzoyl)amino]thiourea
CID 86158248
dodecyl (2S)-2-[(4-ethylbenzoyl)amino]propanoate
CID 20836931
(2R)-2-chloro-1-(4-hexylphenyl)propan-1-one
CID 2434866
[(4-pentylbenzoyl)amino]thiourea
CID 2743438

Frequently Asked Questions

What is the IUPAC name of N-(1-amino-1-iminopropan-2-yl)-4-octylbenzamide;hydrochloride?
The IUPAC name of N-(1-amino-1-iminopropan-2-yl)-4-octylbenzamide;hydrochloride (CID 75170820) is N-(1-amino-1-iminopropan-2-yl)-4-octylbenzamide;hydrochloride.
What is the SMILES notation for N-(1-amino-1-iminopropan-2-yl)-4-octylbenzamide;hydrochloride?
The canonical SMILES for N-(1-amino-1-iminopropan-2-yl)-4-octylbenzamide;hydrochloride is Cl.[H]/N=C(\N)C(C)NC(=O)c1ccc(CCCCCCCC)cc1.
What is the InChIKey of N-(1-amino-1-iminopropan-2-yl)-4-octylbenzamide;hydrochloride?
The InChIKey is NYYDHNGRNJQFDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29N3O.ClH/c1-3-4-5-6-7-8-9-15-10-12-16(13-11-15)18(22)21-14(2)17(19)20;/h10-14H,3-9H2,1-2H3,(H3,19,20)(H,21,22);1H.
What are the key properties of N-(1-amino-1-iminopropan-2-yl)-4-octylbenzamide;hydrochloride?
N-(1-amino-1-iminopropan-2-yl)-4-octylbenzamide;hydrochloride has a molecular weight of 339.91 g/mol, XLogP of 4.07, 10 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-amino-1-iminopropan-2-yl)-4-octylbenzamide;hydrochloride is sourced from PubChem (CID 75170820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).