N-(3-aminopropyl)-3-methyl-4-(3-methylbutanoylamino)benzamide;hydrochloride

C16H26ClN3O2 — CID 119408504

IUPACN-(3-aminopropyl)-3-methyl-4-(3-methylbutanoylamino)benzamide;hydrochloride
SMILESCc1cc(C(=O)NCCCN)ccc1NC(=O)CC(C)C.Cl
InChIInChI=1S/C16H25N3O2.ClH/c1-11(2)9-15(20)19-14-6-5-13(10-12(14)3)16(21)18-8-4-7-17;/h5-6,10-11H,4,7-9,17H2,1-3H3,(H,18,21)(H,19,20);1H
InChIKeyIVRWEIYIFZAHNX-UHFFFAOYSA-N
MW327.86 g/mol
LogP2.48
Rot. Bonds7

About N-(3-aminopropyl)-3-methyl-4-(3-methylbutanoylamino)benzamide;hydrochloride

N-(3-aminopropyl)-3-methyl-4-(3-methylbutanoylamino)benzamide;hydrochloride (PubChem CID 119408504) has the molecular formula C16H26ClN3O2 and a molecular weight of 327.86 g/mol. Its IUPAC name is N-(3-aminopropyl)-3-methyl-4-(3-methylbutanoylamino)benzamide;hydrochloride.

Molecular Properties

Compound NameN-(3-aminopropyl)-3-methyl-4-(3-methylbutanoylamino)benzamide;hydrochloride
PubChem CID119408504
Molecular FormulaC16H26ClN3O2
Molecular Weight327.86 g/mol
Exact Mass327.17
IUPAC NameN-(3-aminopropyl)-3-methyl-4-(3-methylbutanoylamino)benzamide;hydrochloride
SMILESCc1cc(C(=O)NCCCN)ccc1NC(=O)CC(C)C.Cl
InChIInChI=1S/C16H25N3O2.ClH/c1-11(2)9-15(20)19-14-6-5-13(10-12(14)3)16(21)18-8-4-7-17;/h5-6,10-11H,4,7-9,17H2,1-3H3,(H,18,21)(H,19,20);1H
InChIKeyIVRWEIYIFZAHNX-UHFFFAOYSA-N
XLogP2.48
TPSA84.22 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.86
LogP ≤ 52.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-methyl-N-[2-(methylamino)ethyl]-4-(3-methylbutanoylamino)benzamide
CID 119503824
6-[[3-methyl-4-(3-methylbutanoylamino)benzoyl]amino]hexanoic acid
CID 119220067
N-(2-amino-2-methylpropyl)-3-methyl-4-(3-methylbutanoylamino)benzamide;hydrochloride
CID 119630091
N-(2-aminoethyl)-3-fluoro-4-(3-methylbutanoylamino)benzamide
CID 119382331
4-[2-[[3-methyl-4-(3-methylbutanoylamino)benzoyl]amino]ethyl]benzoic acid
CID 119168800
2-[2-[[3-methyl-4-(3-methylbutanoylamino)benzoyl]amino]ethylsulfanyl]acetic acid
CID 119242191
N-[2-(cycloheptylamino)ethyl]-3-methyl-4-(3-methylbutanoylamino)benzamide;hydrochloride
CID 119621174
N-[2-(cycloheptylamino)ethyl]-3-methyl-4-(3-methylbutanoylamino)benzamide
CID 119621175
(2R)-2-[[3-methyl-4-(3-methylbutanoylamino)benzoyl]amino]propanoic acid
CID 119244295
4-(4-aminobutanoylamino)-3-methyl-N-propan-2-ylbenzamide
CID 119300432
N-(3-aminopropyl)-4-fluoro-3-methylbenzamide
CID 63208781
4-(3-aminopropanoylamino)-N-ethyl-3-methylbenzamide
CID 54862801

Frequently Asked Questions

What is the IUPAC name of N-(3-aminopropyl)-3-methyl-4-(3-methylbutanoylamino)benzamide;hydrochloride?
The IUPAC name of N-(3-aminopropyl)-3-methyl-4-(3-methylbutanoylamino)benzamide;hydrochloride (CID 119408504) is N-(3-aminopropyl)-3-methyl-4-(3-methylbutanoylamino)benzamide;hydrochloride.
What is the SMILES notation for N-(3-aminopropyl)-3-methyl-4-(3-methylbutanoylamino)benzamide;hydrochloride?
The canonical SMILES for N-(3-aminopropyl)-3-methyl-4-(3-methylbutanoylamino)benzamide;hydrochloride is Cc1cc(C(=O)NCCCN)ccc1NC(=O)CC(C)C.Cl.
What is the InChIKey of N-(3-aminopropyl)-3-methyl-4-(3-methylbutanoylamino)benzamide;hydrochloride?
The InChIKey is IVRWEIYIFZAHNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25N3O2.ClH/c1-11(2)9-15(20)19-14-6-5-13(10-12(14)3)16(21)18-8-4-7-17;/h5-6,10-11H,4,7-9,17H2,1-3H3,(H,18,21)(H,19,20);1H.
What are the key properties of N-(3-aminopropyl)-3-methyl-4-(3-methylbutanoylamino)benzamide;hydrochloride?
N-(3-aminopropyl)-3-methyl-4-(3-methylbutanoylamino)benzamide;hydrochloride has a molecular weight of 327.86 g/mol, XLogP of 2.48, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-aminopropyl)-3-methyl-4-(3-methylbutanoylamino)benzamide;hydrochloride is sourced from PubChem (CID 119408504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).