(2S)-2-amino-N,3,3-trimethyl-N-[3-(3-phenyl-1H-pyrazol-5-yl)propyl]butanamide;hydrochloride

C19H29ClN4O — CID 119736665

IUPAC(2S)-2-amino-N,3,3-trimethyl-N-[3-(3-phenyl-1H-pyrazol-5-yl)propyl]butanamide;hydrochloride
SMILESCN(CCCc1cc(-c2ccccc2)n[nH]1)C(=O)[C@@H](N)C(C)(C)C.Cl
InChIInChI=1S/C19H28N4O.ClH/c1-19(2,3)17(20)18(24)23(4)12-8-11-15-13-16(22-21-15)14-9-6-5-7-10-14;/h5-7,9-10,13,17H,8,11-12,20H2,1-4H3,(H,21,22);1H/t17-;/m1./s1
InChIKeyMYYHGWOGQOCCBE-UNTBIKODSA-N
MW364.92 g/mol
LogP3.26
Rot. Bonds6

About (2S)-2-amino-N,3,3-trimethyl-N-[3-(3-phenyl-1H-pyrazol-5-yl)propyl]butanamide;hydrochloride

(2S)-2-amino-N,3,3-trimethyl-N-[3-(3-phenyl-1H-pyrazol-5-yl)propyl]butanamide;hydrochloride (PubChem CID 119736665) has the molecular formula C19H29ClN4O and a molecular weight of 364.92 g/mol. Its IUPAC name is (2S)-2-amino-N,3,3-trimethyl-N-[3-(3-phenyl-1H-pyrazol-5-yl)propyl]butanamide;hydrochloride.

Molecular Properties

Compound Name(2S)-2-amino-N,3,3-trimethyl-N-[3-(3-phenyl-1H-pyrazol-5-yl)propyl]butanamide;hydrochloride
PubChem CID119736665
Molecular FormulaC19H29ClN4O
Molecular Weight364.92 g/mol
Exact Mass364.20
IUPAC Name(2S)-2-amino-N,3,3-trimethyl-N-[3-(3-phenyl-1H-pyrazol-5-yl)propyl]butanamide;hydrochloride
SMILESCN(CCCc1cc(-c2ccccc2)n[nH]1)C(=O)[C@@H](N)C(C)(C)C.Cl
InChIInChI=1S/C19H28N4O.ClH/c1-19(2,3)17(20)18(24)23(4)12-8-11-15-13-16(22-21-15)14-9-6-5-7-10-14;/h5-7,9-10,13,17H,8,11-12,20H2,1-4H3,(H,21,22);1H/t17-;/m1./s1
InChIKeyMYYHGWOGQOCCBE-UNTBIKODSA-N
XLogP3.26
TPSA75.01 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.92
LogP ≤ 53.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-N,3,3-trimethyl-N-[3-(3-phenyl-1H-pyrazol-5-yl)propyl]butanamide;hydrochloride?
The IUPAC name of (2S)-2-amino-N,3,3-trimethyl-N-[3-(3-phenyl-1H-pyrazol-5-yl)propyl]butanamide;hydrochloride (CID 119736665) is (2S)-2-amino-N,3,3-trimethyl-N-[3-(3-phenyl-1H-pyrazol-5-yl)propyl]butanamide;hydrochloride.
What is the SMILES notation for (2S)-2-amino-N,3,3-trimethyl-N-[3-(3-phenyl-1H-pyrazol-5-yl)propyl]butanamide;hydrochloride?
The canonical SMILES for (2S)-2-amino-N,3,3-trimethyl-N-[3-(3-phenyl-1H-pyrazol-5-yl)propyl]butanamide;hydrochloride is CN(CCCc1cc(-c2ccccc2)n[nH]1)C(=O)[C@@H](N)C(C)(C)C.Cl.
What is the InChIKey of (2S)-2-amino-N,3,3-trimethyl-N-[3-(3-phenyl-1H-pyrazol-5-yl)propyl]butanamide;hydrochloride?
The InChIKey is MYYHGWOGQOCCBE-UNTBIKODSA-N. The full InChI is InChI=1S/C19H28N4O.ClH/c1-19(2,3)17(20)18(24)23(4)12-8-11-15-13-16(22-21-15)14-9-6-5-7-10-14;/h5-7,9-10,13,17H,8,11-12,20H2,1-4H3,(H,21,22);1H/t17-;/m1./s1.
What are the key properties of (2S)-2-amino-N,3,3-trimethyl-N-[3-(3-phenyl-1H-pyrazol-5-yl)propyl]butanamide;hydrochloride?
(2S)-2-amino-N,3,3-trimethyl-N-[3-(3-phenyl-1H-pyrazol-5-yl)propyl]butanamide;hydrochloride has a molecular weight of 364.92 g/mol, XLogP of 3.26, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-N,3,3-trimethyl-N-[3-(3-phenyl-1H-pyrazol-5-yl)propyl]butanamide;hydrochloride is sourced from PubChem (CID 119736665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).