N-[3-(methylamino)propyl]-4-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)butanamide;hydrochloride

C15H21ClN4O5 — CID 119430855

IUPACN-[3-(methylamino)propyl]-4-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)butanamide;hydrochloride
SMILESCNCCCNC(=O)CCCn1c(=O)oc2cc([N+](=O)[O-])ccc21.Cl
InChIInChI=1S/C15H20N4O5.ClH/c1-16-7-3-8-17-14(20)4-2-9-18-12-6-5-11(19(22)23)10-13(12)24-15(18)21;/h5-6,10,16H,2-4,7-9H2,1H3,(H,17,20);1H
InChIKeyMFQIFUHFHVDDJL-UHFFFAOYSA-N
MW372.81 g/mol
LogP1.43
Rot. Bonds9

About N-[3-(methylamino)propyl]-4-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)butanamide;hydrochloride

N-[3-(methylamino)propyl]-4-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)butanamide;hydrochloride (PubChem CID 119430855) has the molecular formula C15H21ClN4O5 and a molecular weight of 372.81 g/mol. Its IUPAC name is N-[3-(methylamino)propyl]-4-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)butanamide;hydrochloride.

Molecular Properties

Compound NameN-[3-(methylamino)propyl]-4-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)butanamide;hydrochloride
PubChem CID119430855
Molecular FormulaC15H21ClN4O5
Molecular Weight372.81 g/mol
Exact Mass372.12
IUPAC NameN-[3-(methylamino)propyl]-4-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)butanamide;hydrochloride
SMILESCNCCCNC(=O)CCCn1c(=O)oc2cc([N+](=O)[O-])ccc21.Cl
InChIInChI=1S/C15H20N4O5.ClH/c1-16-7-3-8-17-14(20)4-2-9-18-12-6-5-11(19(22)23)10-13(12)24-15(18)21;/h5-6,10,16H,2-4,7-9H2,1H3,(H,17,20);1H
InChIKeyMFQIFUHFHVDDJL-UHFFFAOYSA-N
XLogP1.43
TPSA119.41 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.81
LogP ≤ 51.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

4-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)-N-[2-oxo-2-(propylamino)ethyl]butanamide
CID 18162823
4-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)-N-(3-oxo-3-pyrrolidin-1-ylpropyl)butanamide
CID 18157167
4-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)-N-(3-phenylmethoxypropyl)butanamide
CID 41365875
N-[(2S)-1-aminopropan-2-yl]-4-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)butanamide
CID 120505501
N-[(2-chlorophenyl)methyl]-4-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)butanamide
CID 9209788
N-(1-aminohexan-2-yl)-4-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)butanamide;hydrochloride
CID 119666015
N-[(3,4-dimethoxyphenyl)methyl]-4-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)butanamide
CID 9269118
(2S)-3-methyl-2-[4-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)butanoylamino]butanoic acid
CID 119360021
2-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)-N-pentylacetamide
CID 78794436
N-(2-amino-2-phenylethyl)-4-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)butanamide
CID 119528086
N-(4-iodophenyl)-4-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)butanamide
CID 29404497
4-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)-N-(1-phenylethyl)butanamide
CID 51210606

Frequently Asked Questions

What is the IUPAC name of N-[3-(methylamino)propyl]-4-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)butanamide;hydrochloride?
The IUPAC name of N-[3-(methylamino)propyl]-4-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)butanamide;hydrochloride (CID 119430855) is N-[3-(methylamino)propyl]-4-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)butanamide;hydrochloride.
What is the SMILES notation for N-[3-(methylamino)propyl]-4-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)butanamide;hydrochloride?
The canonical SMILES for N-[3-(methylamino)propyl]-4-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)butanamide;hydrochloride is CNCCCNC(=O)CCCn1c(=O)oc2cc([N+](=O)[O-])ccc21.Cl.
What is the InChIKey of N-[3-(methylamino)propyl]-4-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)butanamide;hydrochloride?
The InChIKey is MFQIFUHFHVDDJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N4O5.ClH/c1-16-7-3-8-17-14(20)4-2-9-18-12-6-5-11(19(22)23)10-13(12)24-15(18)21;/h5-6,10,16H,2-4,7-9H2,1H3,(H,17,20);1H.
What are the key properties of N-[3-(methylamino)propyl]-4-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)butanamide;hydrochloride?
N-[3-(methylamino)propyl]-4-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)butanamide;hydrochloride has a molecular weight of 372.81 g/mol, XLogP of 1.43, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(methylamino)propyl]-4-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)butanamide;hydrochloride is sourced from PubChem (CID 119430855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).