N-(1-amino-4-methylpentan-2-yl)-3-methoxy-4-nitrobenzamide

C14H21N3O4 — CID 115737402

IUPACN-(1-amino-4-methylpentan-2-yl)-3-methoxy-4-nitrobenzamide
SMILESCOc1cc(C(=O)NC(CN)CC(C)C)ccc1[N+](=O)[O-]
InChIInChI=1S/C14H21N3O4/c1-9(2)6-11(8-15)16-14(18)10-4-5-12(17(19)20)13(7-10)21-3/h4-5,7,9,11H,6,8,15H2,1-3H3,(H,16,18)
InChIKeyXUGUVJUNLZDTCF-UHFFFAOYSA-N
MW295.34 g/mol
LogP1.71
Rot. Bonds7

About N-(1-amino-4-methylpentan-2-yl)-3-methoxy-4-nitrobenzamide

N-(1-amino-4-methylpentan-2-yl)-3-methoxy-4-nitrobenzamide (PubChem CID 115737402) has the molecular formula C14H21N3O4 and a molecular weight of 295.34 g/mol. Its IUPAC name is N-(1-amino-4-methylpentan-2-yl)-3-methoxy-4-nitrobenzamide.

Molecular Properties

Compound NameN-(1-amino-4-methylpentan-2-yl)-3-methoxy-4-nitrobenzamide
PubChem CID115737402
Molecular FormulaC14H21N3O4
Molecular Weight295.34 g/mol
Exact Mass295.15
IUPAC NameN-(1-amino-4-methylpentan-2-yl)-3-methoxy-4-nitrobenzamide
SMILESCOc1cc(C(=O)NC(CN)CC(C)C)ccc1[N+](=O)[O-]
InChIInChI=1S/C14H21N3O4/c1-9(2)6-11(8-15)16-14(18)10-4-5-12(17(19)20)13(7-10)21-3/h4-5,7,9,11H,6,8,15H2,1-3H3,(H,16,18)
InChIKeyXUGUVJUNLZDTCF-UHFFFAOYSA-N
XLogP1.71
TPSA107.49 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.34
LogP ≤ 51.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-(1-chloropropan-2-yl)-3-methoxy-4-nitrobenzamide
CID 104784784
2-[(3-methoxy-4-nitrobenzoyl)amino]propanoic acid
CID 83767983
N-(1-chloro-3-methoxypropan-2-yl)-3-methoxy-4-nitrobenzamide
CID 106183180
N-(3-amino-2-methylpropyl)-3-methoxy-4-nitrobenzamide;hydrochloride
CID 119997019
N-(1-hydroxy-3-methylbutan-2-yl)-3-methoxy-4-nitrobenzamide
CID 104783705
N-(1-amino-4-methylpentan-2-yl)-3-(difluoromethoxy)-4-methoxybenzamide;hydrochloride
CID 119586549
N-(1-amino-4-methylpentan-2-yl)-4-butoxy-3-methoxybenzamide;hydrochloride
CID 119587214
N-(1-bromo-4-methylpentan-3-yl)-3-methoxy-4-nitrobenzamide
CID 106355322
1-(3-methoxy-4-nitrophenyl)-2-methylpropan-1-one
CID 83969059
2-[(3-methoxy-4-nitrobenzoyl)amino]pent-4-enoic acid
CID 104783331
2-[(3-methoxy-4-nitrobenzoyl)amino]pentanoic acid
CID 83767973
N-[(3R)-hex-1-yn-3-yl]-3-methoxy-4-nitrobenzamide
CID 124680961

Frequently Asked Questions

What is the IUPAC name of N-(1-amino-4-methylpentan-2-yl)-3-methoxy-4-nitrobenzamide?
The IUPAC name of N-(1-amino-4-methylpentan-2-yl)-3-methoxy-4-nitrobenzamide (CID 115737402) is N-(1-amino-4-methylpentan-2-yl)-3-methoxy-4-nitrobenzamide.
What is the SMILES notation for N-(1-amino-4-methylpentan-2-yl)-3-methoxy-4-nitrobenzamide?
The canonical SMILES for N-(1-amino-4-methylpentan-2-yl)-3-methoxy-4-nitrobenzamide is COc1cc(C(=O)NC(CN)CC(C)C)ccc1[N+](=O)[O-].
What is the InChIKey of N-(1-amino-4-methylpentan-2-yl)-3-methoxy-4-nitrobenzamide?
The InChIKey is XUGUVJUNLZDTCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3O4/c1-9(2)6-11(8-15)16-14(18)10-4-5-12(17(19)20)13(7-10)21-3/h4-5,7,9,11H,6,8,15H2,1-3H3,(H,16,18).
What are the key properties of N-(1-amino-4-methylpentan-2-yl)-3-methoxy-4-nitrobenzamide?
N-(1-amino-4-methylpentan-2-yl)-3-methoxy-4-nitrobenzamide has a molecular weight of 295.34 g/mol, XLogP of 1.71, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-amino-4-methylpentan-2-yl)-3-methoxy-4-nitrobenzamide is sourced from PubChem (CID 115737402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).