methyl 3-[[1-(dimethylamino)-4-methylpentan-2-yl]carbamoyl]-5-nitrobenzoate

C17H25N3O5 — CID 86846720

IUPACmethyl 3-[[1-(dimethylamino)-4-methylpentan-2-yl]carbamoyl]-5-nitrobenzoate
SMILESCOC(=O)c1cc(C(=O)NC(CC(C)C)CN(C)C)cc([N+](=O)[O-])c1
InChIInChI=1S/C17H25N3O5/c1-11(2)6-14(10-19(3)4)18-16(21)12-7-13(17(22)25-5)9-15(8-12)20(23)24/h7-9,11,14H,6,10H2,1-5H3,(H,18,21)
InChIKeyDKXGHCQOHHJRJV-UHFFFAOYSA-N
MW351.40 g/mol
LogP2.09
Rot. Bonds8

About methyl 3-[[1-(dimethylamino)-4-methylpentan-2-yl]carbamoyl]-5-nitrobenzoate

methyl 3-[[1-(dimethylamino)-4-methylpentan-2-yl]carbamoyl]-5-nitrobenzoate (PubChem CID 86846720) has the molecular formula C17H25N3O5 and a molecular weight of 351.40 g/mol. Its IUPAC name is methyl 3-[[1-(dimethylamino)-4-methylpentan-2-yl]carbamoyl]-5-nitrobenzoate.

Molecular Properties

Compound Namemethyl 3-[[1-(dimethylamino)-4-methylpentan-2-yl]carbamoyl]-5-nitrobenzoate
PubChem CID86846720
Molecular FormulaC17H25N3O5
Molecular Weight351.40 g/mol
Exact Mass351.18
IUPAC Namemethyl 3-[[1-(dimethylamino)-4-methylpentan-2-yl]carbamoyl]-5-nitrobenzoate
SMILESCOC(=O)c1cc(C(=O)NC(CC(C)C)CN(C)C)cc([N+](=O)[O-])c1
InChIInChI=1S/C17H25N3O5/c1-11(2)6-14(10-19(3)4)18-16(21)12-7-13(17(22)25-5)9-15(8-12)20(23)24/h7-9,11,14H,6,10H2,1-5H3,(H,18,21)
InChIKeyDKXGHCQOHHJRJV-UHFFFAOYSA-N
XLogP2.09
TPSA101.78 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.40
LogP ≤ 52.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze methyl 3-[[1-(dimethylamino)-4-methylpentan-2-yl]carbamoyl]-5-nitrobenzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl 3-[[(2S)-1-methoxypropan-2-yl]carbamoyl]-5-nitrobenzoate
CID 883976
N-(4-methylpentan-2-yl)-3,5-dinitrobenzamide
CID 86117687
3,5-dibromo-N-[1-(dimethylamino)-4-methylpentan-2-yl]benzamide
CID 107980196
methyl 3-(methoxycarbamoyl)-5-nitrobenzoate
CID 33100164
methyl 3-nitro-5-[[(2R)-4-phenylbutan-2-yl]carbamoyl]benzoate
CID 1311432
1-O-methyl 3-O-[2-[[(2R)-5-methylhexan-2-yl]amino]-2-oxoethyl] 5-nitrobenzene-1,3-dicarboxylate
CID 9230743
methyl 3-[[1-(4-ethylphenyl)-2-methylpropyl]carbamoyl]-5-nitrobenzoate
CID 18285725
methyl (2R)-2-[(3,5-dinitrobenzoyl)amino]propanoate
CID 14178530
[3-acetyloxy-2-[[3-(1,3-diacetyloxypropan-2-ylcarbamoyl)-5-nitrobenzoyl]amino]propyl] acetate
CID 22505894
methyl 3-(hexylcarbamoyl)-5-nitrobenzoate
CID 3522987
ethyl 3-(2-methylpropylcarbamoyl)-5-nitrobenzoate
CID 27539039
methyl 3-[[(1S)-1-(2,4-dichlorophenyl)ethyl]carbamoyl]-5-nitrobenzoate
CID 8503256

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[1-(dimethylamino)-4-methylpentan-2-yl]carbamoyl]-5-nitrobenzoate?
The IUPAC name of methyl 3-[[1-(dimethylamino)-4-methylpentan-2-yl]carbamoyl]-5-nitrobenzoate (CID 86846720) is methyl 3-[[1-(dimethylamino)-4-methylpentan-2-yl]carbamoyl]-5-nitrobenzoate.
What is the SMILES notation for methyl 3-[[1-(dimethylamino)-4-methylpentan-2-yl]carbamoyl]-5-nitrobenzoate?
The canonical SMILES for methyl 3-[[1-(dimethylamino)-4-methylpentan-2-yl]carbamoyl]-5-nitrobenzoate is COC(=O)c1cc(C(=O)NC(CC(C)C)CN(C)C)cc([N+](=O)[O-])c1.
What is the InChIKey of methyl 3-[[1-(dimethylamino)-4-methylpentan-2-yl]carbamoyl]-5-nitrobenzoate?
The InChIKey is DKXGHCQOHHJRJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25N3O5/c1-11(2)6-14(10-19(3)4)18-16(21)12-7-13(17(22)25-5)9-15(8-12)20(23)24/h7-9,11,14H,6,10H2,1-5H3,(H,18,21).
What are the key properties of methyl 3-[[1-(dimethylamino)-4-methylpentan-2-yl]carbamoyl]-5-nitrobenzoate?
methyl 3-[[1-(dimethylamino)-4-methylpentan-2-yl]carbamoyl]-5-nitrobenzoate has a molecular weight of 351.40 g/mol, XLogP of 2.09, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[1-(dimethylamino)-4-methylpentan-2-yl]carbamoyl]-5-nitrobenzoate is sourced from PubChem (CID 86846720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).