N-[3-[(1-amino-2-cyclopropylpropan-2-yl)amino]-3-oxopropyl]-2-bromo-5-fluorobenzamide;hydrochloride

C16H22BrClFN3O2 — CID 119574328

IUPACN-[3-[(1-amino-2-cyclopropylpropan-2-yl)amino]-3-oxopropyl]-2-bromo-5-fluorobenzamide;hydrochloride
SMILESCC(CN)(NC(=O)CCNC(=O)c1cc(F)ccc1Br)C1CC1.Cl
InChIInChI=1S/C16H21BrFN3O2.ClH/c1-16(9-19,10-2-3-10)21-14(22)6-7-20-15(23)12-8-11(18)4-5-13(12)17;/h4-5,8,10H,2-3,6-7,9,19H2,1H3,(H,20,23)(H,21,22);1H
InChIKeyCJXQJRXVJNJGPD-UHFFFAOYSA-N
MW422.73 g/mol
LogP2.37
Rot. Bonds7

About N-[3-[(1-amino-2-cyclopropylpropan-2-yl)amino]-3-oxopropyl]-2-bromo-5-fluorobenzamide;hydrochloride

N-[3-[(1-amino-2-cyclopropylpropan-2-yl)amino]-3-oxopropyl]-2-bromo-5-fluorobenzamide;hydrochloride (PubChem CID 119574328) has the molecular formula C16H22BrClFN3O2 and a molecular weight of 422.73 g/mol. Its IUPAC name is N-[3-[(1-amino-2-cyclopropylpropan-2-yl)amino]-3-oxopropyl]-2-bromo-5-fluorobenzamide;hydrochloride.

Molecular Properties

Compound NameN-[3-[(1-amino-2-cyclopropylpropan-2-yl)amino]-3-oxopropyl]-2-bromo-5-fluorobenzamide;hydrochloride
PubChem CID119574328
Molecular FormulaC16H22BrClFN3O2
Molecular Weight422.73 g/mol
Exact Mass421.06
IUPAC NameN-[3-[(1-amino-2-cyclopropylpropan-2-yl)amino]-3-oxopropyl]-2-bromo-5-fluorobenzamide;hydrochloride
SMILESCC(CN)(NC(=O)CCNC(=O)c1cc(F)ccc1Br)C1CC1.Cl
InChIInChI=1S/C16H21BrFN3O2.ClH/c1-16(9-19,10-2-3-10)21-14(22)6-7-20-15(23)12-8-11(18)4-5-13(12)17;/h4-5,8,10H,2-3,6-7,9,19H2,1H3,(H,20,23)(H,21,22);1H
InChIKeyCJXQJRXVJNJGPD-UHFFFAOYSA-N
XLogP2.37
TPSA84.22 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.73
LogP ≤ 52.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

2-bromo-5-fluoro-N-[3-oxo-3-(pyrrolidin-3-ylamino)propyl]benzamide;hydrochloride
CID 119452164
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N-(1-amino-2-cyclopropylpropan-2-yl)-3-(4-bromo-3-methylphenyl)propanamide;hydrochloride
CID 119573653
N-(1-amino-2-cyclopropylpropan-2-yl)-5-fluoro-2-nitrobenzamide;hydrochloride
CID 119574662
2-bromo-5-fluoro-N-[3-(2-methylpropylamino)-3-oxopropyl]benzamide
CID 115583771
2-bromo-5-fluoro-N-[3-[[(2S,3R)-2-methyloxolan-3-yl]amino]-3-oxopropyl]benzamide
CID 97249833
2-[3-[(2-bromo-5-fluorobenzoyl)amino]propanoylamino]acetic acid
CID 119137083
N-[3-(4-aminopiperidin-1-yl)-3-oxopropyl]-2-bromo-5-fluorobenzamide;hydrochloride
CID 119375106
2-bromo-N-[3-[2-(cyclohexanecarbonylamino)ethylamino]-3-oxopropyl]-5-fluorobenzamide
CID 55805759
N-(2-amino-2-methylpropyl)-2-bromo-5-fluorobenzamide
CID 81483150
N-(1-amino-2-cyclopropylpropan-2-yl)-3-(2-bromophenyl)propanamide;hydrochloride
CID 119575175
2-[3-[(2-bromo-5-fluorobenzoyl)amino]propanoylamino]butanoic acid
CID 119223499

Frequently Asked Questions

What is the IUPAC name of N-[3-[(1-amino-2-cyclopropylpropan-2-yl)amino]-3-oxopropyl]-2-bromo-5-fluorobenzamide;hydrochloride?
The IUPAC name of N-[3-[(1-amino-2-cyclopropylpropan-2-yl)amino]-3-oxopropyl]-2-bromo-5-fluorobenzamide;hydrochloride (CID 119574328) is N-[3-[(1-amino-2-cyclopropylpropan-2-yl)amino]-3-oxopropyl]-2-bromo-5-fluorobenzamide;hydrochloride.
What is the SMILES notation for N-[3-[(1-amino-2-cyclopropylpropan-2-yl)amino]-3-oxopropyl]-2-bromo-5-fluorobenzamide;hydrochloride?
The canonical SMILES for N-[3-[(1-amino-2-cyclopropylpropan-2-yl)amino]-3-oxopropyl]-2-bromo-5-fluorobenzamide;hydrochloride is CC(CN)(NC(=O)CCNC(=O)c1cc(F)ccc1Br)C1CC1.Cl.
What is the InChIKey of N-[3-[(1-amino-2-cyclopropylpropan-2-yl)amino]-3-oxopropyl]-2-bromo-5-fluorobenzamide;hydrochloride?
The InChIKey is CJXQJRXVJNJGPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21BrFN3O2.ClH/c1-16(9-19,10-2-3-10)21-14(22)6-7-20-15(23)12-8-11(18)4-5-13(12)17;/h4-5,8,10H,2-3,6-7,9,19H2,1H3,(H,20,23)(H,21,22);1H.
What are the key properties of N-[3-[(1-amino-2-cyclopropylpropan-2-yl)amino]-3-oxopropyl]-2-bromo-5-fluorobenzamide;hydrochloride?
N-[3-[(1-amino-2-cyclopropylpropan-2-yl)amino]-3-oxopropyl]-2-bromo-5-fluorobenzamide;hydrochloride has a molecular weight of 422.73 g/mol, XLogP of 2.37, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(1-amino-2-cyclopropylpropan-2-yl)amino]-3-oxopropyl]-2-bromo-5-fluorobenzamide;hydrochloride is sourced from PubChem (CID 119574328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).