2-amino-3-methyl-N-[[4-(2-methylpropanoylamino)phenyl]methyl]butanamide;hydrochloride

C16H26ClN3O2 — CID 119277422

IUPAC2-amino-3-methyl-N-[[4-(2-methylpropanoylamino)phenyl]methyl]butanamide;hydrochloride
SMILESCC(C)C(=O)Nc1ccc(CNC(=O)C(N)C(C)C)cc1.Cl
InChIInChI=1S/C16H25N3O2.ClH/c1-10(2)14(17)16(21)18-9-12-5-7-13(8-6-12)19-15(20)11(3)4;/h5-8,10-11,14H,9,17H2,1-4H3,(H,18,21)(H,19,20);1H
InChIKeyHHNLKSDZFKBVBU-UHFFFAOYSA-N
MW327.86 g/mol
LogP2.30
Rot. Bonds6

About 2-amino-3-methyl-N-[[4-(2-methylpropanoylamino)phenyl]methyl]butanamide;hydrochloride

2-amino-3-methyl-N-[[4-(2-methylpropanoylamino)phenyl]methyl]butanamide;hydrochloride (PubChem CID 119277422) has the molecular formula C16H26ClN3O2 and a molecular weight of 327.86 g/mol. Its IUPAC name is 2-amino-3-methyl-N-[[4-(2-methylpropanoylamino)phenyl]methyl]butanamide;hydrochloride.

Molecular Properties

Compound Name2-amino-3-methyl-N-[[4-(2-methylpropanoylamino)phenyl]methyl]butanamide;hydrochloride
PubChem CID119277422
Molecular FormulaC16H26ClN3O2
Molecular Weight327.86 g/mol
Exact Mass327.17
IUPAC Name2-amino-3-methyl-N-[[4-(2-methylpropanoylamino)phenyl]methyl]butanamide;hydrochloride
SMILESCC(C)C(=O)Nc1ccc(CNC(=O)C(N)C(C)C)cc1.Cl
InChIInChI=1S/C16H25N3O2.ClH/c1-10(2)14(17)16(21)18-9-12-5-7-13(8-6-12)19-15(20)11(3)4;/h5-8,10-11,14H,9,17H2,1-4H3,(H,18,21)(H,19,20);1H
InChIKeyHHNLKSDZFKBVBU-UHFFFAOYSA-N
XLogP2.30
TPSA84.22 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.86
LogP ≤ 52.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

N-[4-[[[(2R)-2-aminopropanoyl]amino]methyl]phenyl]-2-methylpropanamide;hydrochloride
CID 119277416
N-[4-[(2-aminopropanoylamino)methyl]phenyl]-2-methylpropanamide;hydrochloride
CID 119277407
(2R)-N-[(4-acetamidophenyl)methyl]-2-amino-3-methylbutanamide
CID 79012217
3-amino-N-[[4-(2-methylpropanoylamino)phenyl]methyl]butanamide;hydrochloride
CID 119701237
3-amino-2-methyl-N-[[4-(2-methylpropanoylamino)phenyl]methyl]propanamide
CID 62668740
tert-butyl N-[4-[[[(2S)-2-amino-3-methylbutanoyl]amino]methyl]phenyl]carbamate
CID 142457429
2-methyl-3-[[4-(2-methylpropanoylamino)phenyl]methylamino]-3-oxopropanoic acid
CID 114897148
(2S)-2-amino-N-[[4-(1-hydroxyethyl)phenyl]methyl]-3-methylbutanamide;hydrochloride
CID 119297048
(2S)-2-amino-N-benzyl-3-methylbutanamide
CID 11063601
2-amino-N-benzyl-3-methylbutanamide
CID 14404632
4-[[[(2S)-2-amino-3-methylbutanoyl]amino]methyl]-N-pyridin-4-ylbenzamide;dihydrochloride
CID 119864763
(2S)-2-amino-3-methyl-N-[(4-sulfamoylphenyl)methyl]butanamide;hydrochloride
CID 119263313

Frequently Asked Questions

What is the IUPAC name of 2-amino-3-methyl-N-[[4-(2-methylpropanoylamino)phenyl]methyl]butanamide;hydrochloride?
The IUPAC name of 2-amino-3-methyl-N-[[4-(2-methylpropanoylamino)phenyl]methyl]butanamide;hydrochloride (CID 119277422) is 2-amino-3-methyl-N-[[4-(2-methylpropanoylamino)phenyl]methyl]butanamide;hydrochloride.
What is the SMILES notation for 2-amino-3-methyl-N-[[4-(2-methylpropanoylamino)phenyl]methyl]butanamide;hydrochloride?
The canonical SMILES for 2-amino-3-methyl-N-[[4-(2-methylpropanoylamino)phenyl]methyl]butanamide;hydrochloride is CC(C)C(=O)Nc1ccc(CNC(=O)C(N)C(C)C)cc1.Cl.
What is the InChIKey of 2-amino-3-methyl-N-[[4-(2-methylpropanoylamino)phenyl]methyl]butanamide;hydrochloride?
The InChIKey is HHNLKSDZFKBVBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25N3O2.ClH/c1-10(2)14(17)16(21)18-9-12-5-7-13(8-6-12)19-15(20)11(3)4;/h5-8,10-11,14H,9,17H2,1-4H3,(H,18,21)(H,19,20);1H.
What are the key properties of 2-amino-3-methyl-N-[[4-(2-methylpropanoylamino)phenyl]methyl]butanamide;hydrochloride?
2-amino-3-methyl-N-[[4-(2-methylpropanoylamino)phenyl]methyl]butanamide;hydrochloride has a molecular weight of 327.86 g/mol, XLogP of 2.30, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-methyl-N-[[4-(2-methylpropanoylamino)phenyl]methyl]butanamide;hydrochloride is sourced from PubChem (CID 119277422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).