N-[1-[(4-aminocyclohexyl)amino]-3-methyl-1-oxobutan-2-yl]-2-fluorobenzamide;hydrochloride

C18H27ClFN3O2 — CID 119475606

IUPACN-[1-[(4-aminocyclohexyl)amino]-3-methyl-1-oxobutan-2-yl]-2-fluorobenzamide;hydrochloride
SMILESCC(C)C(NC(=O)c1ccccc1F)C(=O)NC1CCC(N)CC1.Cl
InChIInChI=1S/C18H26FN3O2.ClH/c1-11(2)16(18(24)21-13-9-7-12(20)8-10-13)22-17(23)14-5-3-4-6-15(14)19;/h3-6,11-13,16H,7-10,20H2,1-2H3,(H,21,24)(H,22,23);1H
InChIKeyKDFHIIFAKHABQR-UHFFFAOYSA-N
MW371.88 g/mol
LogP2.39
Rot. Bonds5

About N-[1-[(4-aminocyclohexyl)amino]-3-methyl-1-oxobutan-2-yl]-2-fluorobenzamide;hydrochloride

N-[1-[(4-aminocyclohexyl)amino]-3-methyl-1-oxobutan-2-yl]-2-fluorobenzamide;hydrochloride (PubChem CID 119475606) has the molecular formula C18H27ClFN3O2 and a molecular weight of 371.88 g/mol. Its IUPAC name is N-[1-[(4-aminocyclohexyl)amino]-3-methyl-1-oxobutan-2-yl]-2-fluorobenzamide;hydrochloride.

Molecular Properties

Compound NameN-[1-[(4-aminocyclohexyl)amino]-3-methyl-1-oxobutan-2-yl]-2-fluorobenzamide;hydrochloride
PubChem CID119475606
Molecular FormulaC18H27ClFN3O2
Molecular Weight371.88 g/mol
Exact Mass371.18
IUPAC NameN-[1-[(4-aminocyclohexyl)amino]-3-methyl-1-oxobutan-2-yl]-2-fluorobenzamide;hydrochloride
SMILESCC(C)C(NC(=O)c1ccccc1F)C(=O)NC1CCC(N)CC1.Cl
InChIInChI=1S/C18H26FN3O2.ClH/c1-11(2)16(18(24)21-13-9-7-12(20)8-10-13)22-17(23)14-5-3-4-6-15(14)19;/h3-6,11-13,16H,7-10,20H2,1-2H3,(H,21,24)(H,22,23);1H
InChIKeyKDFHIIFAKHABQR-UHFFFAOYSA-N
XLogP2.39
TPSA84.22 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.88
LogP ≤ 52.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

2-fluoro-N-[3-methyl-1-oxo-1-(piperidin-4-ylamino)butan-2-yl]benzamide
CID 119386986
[2-(cyclopropylamino)-1-(4-fluorophenyl)-2-oxoethyl] (2S)-2-[(2-fluorobenzoyl)amino]-3-methylbutanoate
CID 16591547
N-[1-[(3R)-3-aminopyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-2-fluorobenzamide
CID 119410326
2-chloro-N-[(2R)-3-methyl-1-[(4-methylcyclohexyl)amino]-1-oxobutan-2-yl]benzamide
CID 51865236
4-fluoro-N-[1-[[1-(2-fluorobenzoyl)piperidin-4-yl]amino]-3-methyl-1-oxobutan-2-yl]benzamide
CID 55702964
N-[1-[[2-(cyclopentylmethyl)-3-hydroxypropyl]amino]-3-methyl-1-oxobutan-2-yl]-2-fluorobenzamide
CID 119040284
N-[1-(4-acetamidoanilino)-3-methyl-1-oxobutan-2-yl]-2-fluorobenzamide
CID 3385077
N-[(2S)-1-(cyclopentylamino)-3-methyl-1-oxobutan-2-yl]-2-methoxybenzamide
CID 9208969
2-fluoro-N-[(2S)-3-methyl-1-(4-methylanilino)-1-oxobutan-2-yl]benzamide
CID 2664800
2-fluoro-N-[3-methyl-1-oxo-1-(phenylmethoxyamino)butan-2-yl]benzamide
CID 51151730
cis-(1S,3R)-3-[[2-[(2-chlorobenzoyl)amino]-3-methylbutanoyl]amino]cyclopentane-1-carboxylic acid
CID 120674933
N-[1-[2-(4-aminophenyl)ethylamino]-3-methyl-1-oxobutan-2-yl]-2-fluorobenzamide;hydrochloride
CID 119548063

Frequently Asked Questions

What is the IUPAC name of N-[1-[(4-aminocyclohexyl)amino]-3-methyl-1-oxobutan-2-yl]-2-fluorobenzamide;hydrochloride?
The IUPAC name of N-[1-[(4-aminocyclohexyl)amino]-3-methyl-1-oxobutan-2-yl]-2-fluorobenzamide;hydrochloride (CID 119475606) is N-[1-[(4-aminocyclohexyl)amino]-3-methyl-1-oxobutan-2-yl]-2-fluorobenzamide;hydrochloride.
What is the SMILES notation for N-[1-[(4-aminocyclohexyl)amino]-3-methyl-1-oxobutan-2-yl]-2-fluorobenzamide;hydrochloride?
The canonical SMILES for N-[1-[(4-aminocyclohexyl)amino]-3-methyl-1-oxobutan-2-yl]-2-fluorobenzamide;hydrochloride is CC(C)C(NC(=O)c1ccccc1F)C(=O)NC1CCC(N)CC1.Cl.
What is the InChIKey of N-[1-[(4-aminocyclohexyl)amino]-3-methyl-1-oxobutan-2-yl]-2-fluorobenzamide;hydrochloride?
The InChIKey is KDFHIIFAKHABQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26FN3O2.ClH/c1-11(2)16(18(24)21-13-9-7-12(20)8-10-13)22-17(23)14-5-3-4-6-15(14)19;/h3-6,11-13,16H,7-10,20H2,1-2H3,(H,21,24)(H,22,23);1H.
What are the key properties of N-[1-[(4-aminocyclohexyl)amino]-3-methyl-1-oxobutan-2-yl]-2-fluorobenzamide;hydrochloride?
N-[1-[(4-aminocyclohexyl)amino]-3-methyl-1-oxobutan-2-yl]-2-fluorobenzamide;hydrochloride has a molecular weight of 371.88 g/mol, XLogP of 2.39, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[(4-aminocyclohexyl)amino]-3-methyl-1-oxobutan-2-yl]-2-fluorobenzamide;hydrochloride is sourced from PubChem (CID 119475606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).