methyl 2-[[4-[butyl(methyl)amino]-3-nitrobenzoyl]amino]propanoate

C16H23N3O5 — CID 86921612

IUPACmethyl 2-[[4-[butyl(methyl)amino]-3-nitrobenzoyl]amino]propanoate
SMILESCCCCN(C)c1ccc(C(=O)NC(C)C(=O)OC)cc1[N+](=O)[O-]
InChIInChI=1S/C16H23N3O5/c1-5-6-9-18(3)13-8-7-12(10-14(13)19(22)23)15(20)17-11(2)16(21)24-4/h7-8,10-11H,5-6,9H2,1-4H3,(H,17,20)
InChIKeyUAOPOUKVGUFNMK-UHFFFAOYSA-N
MW337.38 g/mol
LogP2.12
Rot. Bonds8

About methyl 2-[[4-[butyl(methyl)amino]-3-nitrobenzoyl]amino]propanoate

methyl 2-[[4-[butyl(methyl)amino]-3-nitrobenzoyl]amino]propanoate (PubChem CID 86921612) has the molecular formula C16H23N3O5 and a molecular weight of 337.38 g/mol. Its IUPAC name is methyl 2-[[4-[butyl(methyl)amino]-3-nitrobenzoyl]amino]propanoate.

Molecular Properties

Compound Namemethyl 2-[[4-[butyl(methyl)amino]-3-nitrobenzoyl]amino]propanoate
PubChem CID86921612
Molecular FormulaC16H23N3O5
Molecular Weight337.38 g/mol
Exact Mass337.16
IUPAC Namemethyl 2-[[4-[butyl(methyl)amino]-3-nitrobenzoyl]amino]propanoate
SMILESCCCCN(C)c1ccc(C(=O)NC(C)C(=O)OC)cc1[N+](=O)[O-]
InChIInChI=1S/C16H23N3O5/c1-5-6-9-18(3)13-8-7-12(10-14(13)19(22)23)15(20)17-11(2)16(21)24-4/h7-8,10-11H,5-6,9H2,1-4H3,(H,17,20)
InChIKeyUAOPOUKVGUFNMK-UHFFFAOYSA-N
XLogP2.12
TPSA101.78 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.38
LogP ≤ 52.12
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'}

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Related Compounds

4-[3-aminopropyl(methyl)amino]-N-methyl-3-nitrobenzamide
CID 83000253
4-[2-aminoethyl(methyl)amino]-N-ethyl-3-nitrobenzamide
CID 82991985
4-[(3,4-dimethoxyphenyl)methyl-methylamino]-3-nitro-N-propan-2-ylbenzamide
CID 46682288
methyl 3-[N-methyl-4-(methylcarbamoyl)-2-nitroanilino]propanoate
CID 82993096
1-[4-[2-methoxyethyl(methyl)amino]-3-nitrophenyl]ethanone
CID 61038514
[4-[butyl(methyl)amino]-3-nitrophenyl]methanol
CID 28963485
4-(aminomethyl)-N-butyl-N-methyl-2-nitroaniline
CID 98015065
N-butyl-4-(dimethylamino)-3-nitrobenzamide
CID 34230456
methyl 4-[2-chloroethyl(methyl)amino]-3-nitrobenzoate
CID 13450227
methyl 2-[4-(ethylcarbamoyl)-N-methyl-2-nitroanilino]acetate
CID 82993365
ethyl 3-(4-carbamoyl-N-methyl-2-nitroanilino)propanoate
CID 62007159
4-fluoro-N-hexan-2-yl-3-nitrobenzamide
CID 62198938

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[4-[butyl(methyl)amino]-3-nitrobenzoyl]amino]propanoate?
The IUPAC name of methyl 2-[[4-[butyl(methyl)amino]-3-nitrobenzoyl]amino]propanoate (CID 86921612) is methyl 2-[[4-[butyl(methyl)amino]-3-nitrobenzoyl]amino]propanoate.
What is the SMILES notation for methyl 2-[[4-[butyl(methyl)amino]-3-nitrobenzoyl]amino]propanoate?
The canonical SMILES for methyl 2-[[4-[butyl(methyl)amino]-3-nitrobenzoyl]amino]propanoate is CCCCN(C)c1ccc(C(=O)NC(C)C(=O)OC)cc1[N+](=O)[O-].
What is the InChIKey of methyl 2-[[4-[butyl(methyl)amino]-3-nitrobenzoyl]amino]propanoate?
The InChIKey is UAOPOUKVGUFNMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N3O5/c1-5-6-9-18(3)13-8-7-12(10-14(13)19(22)23)15(20)17-11(2)16(21)24-4/h7-8,10-11H,5-6,9H2,1-4H3,(H,17,20).
What are the key properties of methyl 2-[[4-[butyl(methyl)amino]-3-nitrobenzoyl]amino]propanoate?
methyl 2-[[4-[butyl(methyl)amino]-3-nitrobenzoyl]amino]propanoate has a molecular weight of 337.38 g/mol, XLogP of 2.12, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[4-[butyl(methyl)amino]-3-nitrobenzoyl]amino]propanoate is sourced from PubChem (CID 86921612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).