N-(1-aminohexan-2-yl)-4-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)butanamide;hydrochloride

C17H25ClN4O5 — CID 119666015

IUPACN-(1-aminohexan-2-yl)-4-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)butanamide;hydrochloride
SMILESCCCCC(CN)NC(=O)CCCn1c(=O)oc2cc([N+](=O)[O-])ccc21.Cl
InChIInChI=1S/C17H24N4O5.ClH/c1-2-3-5-12(11-18)19-16(22)6-4-9-20-14-8-7-13(21(24)25)10-15(14)26-17(20)23;/h7-8,10,12H,2-6,9,11,18H2,1H3,(H,19,22);1H
InChIKeyMPFNGPSQESXFPX-UHFFFAOYSA-N
MW400.86 g/mol
LogP2.34
Rot. Bonds10

About N-(1-aminohexan-2-yl)-4-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)butanamide;hydrochloride

N-(1-aminohexan-2-yl)-4-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)butanamide;hydrochloride (PubChem CID 119666015) has the molecular formula C17H25ClN4O5 and a molecular weight of 400.86 g/mol. Its IUPAC name is N-(1-aminohexan-2-yl)-4-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)butanamide;hydrochloride.

Molecular Properties

Compound NameN-(1-aminohexan-2-yl)-4-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)butanamide;hydrochloride
PubChem CID119666015
Molecular FormulaC17H25ClN4O5
Molecular Weight400.86 g/mol
Exact Mass400.15
IUPAC NameN-(1-aminohexan-2-yl)-4-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)butanamide;hydrochloride
SMILESCCCCC(CN)NC(=O)CCCn1c(=O)oc2cc([N+](=O)[O-])ccc21.Cl
InChIInChI=1S/C17H24N4O5.ClH/c1-2-3-5-12(11-18)19-16(22)6-4-9-20-14-8-7-13(21(24)25)10-15(14)26-17(20)23;/h7-8,10,12H,2-6,9,11,18H2,1H3,(H,19,22);1H
InChIKeyMPFNGPSQESXFPX-UHFFFAOYSA-N
XLogP2.34
TPSA133.40 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.86
LogP ≤ 52.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[(2S)-1-aminopropan-2-yl]-4-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)butanamide
CID 120505501
(2S)-3-methyl-2-[4-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)butanoylamino]butanoic acid
CID 119360021
4-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)-N-(1-phenylethyl)butanamide
CID 51210606
N-[3-(methylamino)propyl]-4-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)butanamide;hydrochloride
CID 119430855
4-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)-N-[2-oxo-2-(propylamino)ethyl]butanamide
CID 18162823
N-[(4-ethoxyphenyl)-phenylmethyl]-4-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)butanamide
CID 55659144
N-[1-(1-benzofuran-2-yl)ethyl]-4-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)butanamide
CID 46828224
N-[(2S)-3-methyl-1-oxo-1-pyrrolidin-1-ylbutan-2-yl]-4-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)butanamide
CID 86948678
N-[2-(aminomethyl)cyclohexyl]-4-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)butanamide;hydrochloride
CID 119610183
N-(4-aminocyclohexyl)-4-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)butanamide;hydrochloride
CID 119475770
N-(4-chloro-2-methylphenyl)-4-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)butanamide
CID 26702338
N-(2-amino-2-phenylethyl)-4-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)butanamide
CID 119528086

Frequently Asked Questions

What is the IUPAC name of N-(1-aminohexan-2-yl)-4-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)butanamide;hydrochloride?
The IUPAC name of N-(1-aminohexan-2-yl)-4-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)butanamide;hydrochloride (CID 119666015) is N-(1-aminohexan-2-yl)-4-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)butanamide;hydrochloride.
What is the SMILES notation for N-(1-aminohexan-2-yl)-4-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)butanamide;hydrochloride?
The canonical SMILES for N-(1-aminohexan-2-yl)-4-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)butanamide;hydrochloride is CCCCC(CN)NC(=O)CCCn1c(=O)oc2cc([N+](=O)[O-])ccc21.Cl.
What is the InChIKey of N-(1-aminohexan-2-yl)-4-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)butanamide;hydrochloride?
The InChIKey is MPFNGPSQESXFPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N4O5.ClH/c1-2-3-5-12(11-18)19-16(22)6-4-9-20-14-8-7-13(21(24)25)10-15(14)26-17(20)23;/h7-8,10,12H,2-6,9,11,18H2,1H3,(H,19,22);1H.
What are the key properties of N-(1-aminohexan-2-yl)-4-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)butanamide;hydrochloride?
N-(1-aminohexan-2-yl)-4-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)butanamide;hydrochloride has a molecular weight of 400.86 g/mol, XLogP of 2.34, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-aminohexan-2-yl)-4-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)butanamide;hydrochloride is sourced from PubChem (CID 119666015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).