2-amino-3-methyl-N-[4-(prop-2-enylcarbamoylamino)phenyl]pentanamide;hydrochloride

C16H25ClN4O2 — CID 119702323

IUPAC2-amino-3-methyl-N-[4-(prop-2-enylcarbamoylamino)phenyl]pentanamide;hydrochloride
SMILESC=CCNC(=O)Nc1ccc(NC(=O)C(N)C(C)CC)cc1.Cl
InChIInChI=1S/C16H24N4O2.ClH/c1-4-10-18-16(22)20-13-8-6-12(7-9-13)19-15(21)14(17)11(3)5-2;/h4,6-9,11,14H,1,5,10,17H2,2-3H3,(H,19,21)(H2,18,20,22);1H
InChIKeyDJGQUPISNPBBFO-UHFFFAOYSA-N
MW340.86 g/mol
LogP2.73
Rot. Bonds7

About 2-amino-3-methyl-N-[4-(prop-2-enylcarbamoylamino)phenyl]pentanamide;hydrochloride

2-amino-3-methyl-N-[4-(prop-2-enylcarbamoylamino)phenyl]pentanamide;hydrochloride (PubChem CID 119702323) has the molecular formula C16H25ClN4O2 and a molecular weight of 340.86 g/mol. Its IUPAC name is 2-amino-3-methyl-N-[4-(prop-2-enylcarbamoylamino)phenyl]pentanamide;hydrochloride.

Molecular Properties

Compound Name2-amino-3-methyl-N-[4-(prop-2-enylcarbamoylamino)phenyl]pentanamide;hydrochloride
PubChem CID119702323
Molecular FormulaC16H25ClN4O2
Molecular Weight340.86 g/mol
Exact Mass340.17
IUPAC Name2-amino-3-methyl-N-[4-(prop-2-enylcarbamoylamino)phenyl]pentanamide;hydrochloride
SMILESC=CCNC(=O)Nc1ccc(NC(=O)C(N)C(C)CC)cc1.Cl
InChIInChI=1S/C16H24N4O2.ClH/c1-4-10-18-16(22)20-13-8-6-12(7-9-13)19-15(21)14(17)11(3)5-2;/h4,6-9,11,14H,1,5,10,17H2,2-3H3,(H,19,21)(H2,18,20,22);1H
InChIKeyDJGQUPISNPBBFO-UHFFFAOYSA-N
XLogP2.73
TPSA96.25 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.86
LogP ≤ 52.73
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-amino-3,3-dimethyl-N-[4-(prop-2-enylcarbamoylamino)phenyl]butanamide;hydrochloride
CID 119702311
2-amino-N-(4-chlorophenyl)-3-methylpentanamide;hydrochloride
CID 119671236
(2S)-2-amino-N-(4-iodophenyl)-3-methylpentanamide
CID 61173167
(2S)-2-amino-N-(4-chlorophenyl)-3-methylpentanamide
CID 22690865
(2S,3S)-2-amino-N-(4-bromophenyl)-3-methylpentanamide
CID 42313538
4-amino-N-[4-(prop-2-enylcarbamoylamino)phenyl]pentanamide;hydrochloride
CID 120559670
2-amino-N-[4-(difluoromethylsulfanyl)phenyl]-3-methylpentanamide;hydrochloride
CID 119669009
4-[(2-amino-3-methylpentanoyl)amino]benzamide
CID 24711827
2-amino-N-(4-butan-2-ylphenyl)-3-methylpentanamide
CID 43702138
(2S)-2-amino-N-(4-tert-butylphenyl)-3-methylpentanamide
CID 22690860
4-[[(2S)-2-amino-3-methylpentanoyl]amino]-N-ethylbenzamide
CID 61174601
2-amino-N-[4-[3-(dimethylamino)propanoylamino]phenyl]-3-methylpentanamide;dihydrochloride
CID 119868286

Frequently Asked Questions

What is the IUPAC name of 2-amino-3-methyl-N-[4-(prop-2-enylcarbamoylamino)phenyl]pentanamide;hydrochloride?
The IUPAC name of 2-amino-3-methyl-N-[4-(prop-2-enylcarbamoylamino)phenyl]pentanamide;hydrochloride (CID 119702323) is 2-amino-3-methyl-N-[4-(prop-2-enylcarbamoylamino)phenyl]pentanamide;hydrochloride.
What is the SMILES notation for 2-amino-3-methyl-N-[4-(prop-2-enylcarbamoylamino)phenyl]pentanamide;hydrochloride?
The canonical SMILES for 2-amino-3-methyl-N-[4-(prop-2-enylcarbamoylamino)phenyl]pentanamide;hydrochloride is C=CCNC(=O)Nc1ccc(NC(=O)C(N)C(C)CC)cc1.Cl.
What is the InChIKey of 2-amino-3-methyl-N-[4-(prop-2-enylcarbamoylamino)phenyl]pentanamide;hydrochloride?
The InChIKey is DJGQUPISNPBBFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N4O2.ClH/c1-4-10-18-16(22)20-13-8-6-12(7-9-13)19-15(21)14(17)11(3)5-2;/h4,6-9,11,14H,1,5,10,17H2,2-3H3,(H,19,21)(H2,18,20,22);1H.
What are the key properties of 2-amino-3-methyl-N-[4-(prop-2-enylcarbamoylamino)phenyl]pentanamide;hydrochloride?
2-amino-3-methyl-N-[4-(prop-2-enylcarbamoylamino)phenyl]pentanamide;hydrochloride has a molecular weight of 340.86 g/mol, XLogP of 2.73, 7 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-methyl-N-[4-(prop-2-enylcarbamoylamino)phenyl]pentanamide;hydrochloride is sourced from PubChem (CID 119702323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).