[2-[3-(methylcarbamoyl)anilino]-2-oxoethyl] 2-[(3-nitrobenzoyl)amino]acetate

C19H18N4O7 — CID 34394010

IUPAC[2-[3-(methylcarbamoyl)anilino]-2-oxoethyl] 2-[(3-nitrobenzoyl)amino]acetate
SMILESCNC(=O)c1cccc(NC(=O)COC(=O)CNC(=O)c2cccc([N+](=O)[O-])c2)c1
InChIInChI=1S/C19H18N4O7/c1-20-18(26)12-4-2-6-14(8-12)22-16(24)11-30-17(25)10-21-19(27)13-5-3-7-15(9-13)23(28)29/h2-9H,10-11H2,1H3,(H,20,26)(H,21,27)(H,22,24)
InChIKeyNDHPMTYASHMKML-UHFFFAOYSA-N
MW414.37 g/mol
LogP0.87
Rot. Bonds8

About [2-[3-(methylcarbamoyl)anilino]-2-oxoethyl] 2-[(3-nitrobenzoyl)amino]acetate

[2-[3-(methylcarbamoyl)anilino]-2-oxoethyl] 2-[(3-nitrobenzoyl)amino]acetate (PubChem CID 34394010) has the molecular formula C19H18N4O7 and a molecular weight of 414.37 g/mol. Its IUPAC name is [2-[3-(methylcarbamoyl)anilino]-2-oxoethyl] 2-[(3-nitrobenzoyl)amino]acetate.

Molecular Properties

Compound Name[2-[3-(methylcarbamoyl)anilino]-2-oxoethyl] 2-[(3-nitrobenzoyl)amino]acetate
PubChem CID34394010
Molecular FormulaC19H18N4O7
Molecular Weight414.37 g/mol
Exact Mass414.12
IUPAC Name[2-[3-(methylcarbamoyl)anilino]-2-oxoethyl] 2-[(3-nitrobenzoyl)amino]acetate
SMILESCNC(=O)c1cccc(NC(=O)COC(=O)CNC(=O)c2cccc([N+](=O)[O-])c2)c1
InChIInChI=1S/C19H18N4O7/c1-20-18(26)12-4-2-6-14(8-12)22-16(24)11-30-17(25)10-21-19(27)13-5-3-7-15(9-13)23(28)29/h2-9H,10-11H2,1H3,(H,20,26)(H,21,27)(H,22,24)
InChIKeyNDHPMTYASHMKML-UHFFFAOYSA-N
XLogP0.87
TPSA156.74 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.37
LogP ≤ 50.87
H-Bond Donors ≤ 53
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

[2-[4-[(2S)-butan-2-yl]anilino]-2-oxoethyl] 2-[(3-nitrobenzoyl)amino]acetate
CID 7843688
N-[2-[4-(methylcarbamoyl)anilino]-2-oxoethyl]-3-nitrobenzamide
CID 26679344
[2-[4-(cyanomethyl)anilino]-2-oxoethyl] 2-[(3-nitrobenzoyl)amino]acetate
CID 7605174
[2-[4-[ethyl(propan-2-yl)amino]anilino]-2-oxoethyl] 2-[(3-nitrobenzoyl)amino]acetate
CID 46789212
[2-[(4-methoxybenzoyl)amino]-2-oxoethyl] 2-[(3-nitrobenzoyl)amino]acetate
CID 35835271
[2-(6-methylheptan-2-ylamino)-2-oxoethyl] 2-[(3-nitrobenzoyl)amino]acetate
CID 55397971
[2-oxo-2-[[(2S)-2-phenylpropyl]amino]ethyl] 2-[(3-nitrobenzoyl)amino]acetate
CID 7843451
[2-[3-(azepan-1-ylsulfonyl)-4-methylanilino]-2-oxoethyl] 2-[(3-nitrobenzoyl)amino]acetate
CID 4840619
[2-(3-acetylanilino)-2-oxoethyl] 2-benzamidoacetate
CID 2625469
[2-[4-(methylcarbamoyl)anilino]-2-oxoethyl] 2-[(3-methylbenzoyl)amino]acetate
CID 40676131
[2-(3-chloro-2,6-diethylanilino)-2-oxoethyl] 2-[(3-nitrobenzoyl)amino]acetate
CID 41219983
[2-oxo-2-[[(1R)-1-thiophen-2-ylethyl]amino]ethyl] 2-[(3-nitrobenzoyl)amino]acetate
CID 9269495

Frequently Asked Questions

What is the IUPAC name of [2-[3-(methylcarbamoyl)anilino]-2-oxoethyl] 2-[(3-nitrobenzoyl)amino]acetate?
The IUPAC name of [2-[3-(methylcarbamoyl)anilino]-2-oxoethyl] 2-[(3-nitrobenzoyl)amino]acetate (CID 34394010) is [2-[3-(methylcarbamoyl)anilino]-2-oxoethyl] 2-[(3-nitrobenzoyl)amino]acetate.
What is the SMILES notation for [2-[3-(methylcarbamoyl)anilino]-2-oxoethyl] 2-[(3-nitrobenzoyl)amino]acetate?
The canonical SMILES for [2-[3-(methylcarbamoyl)anilino]-2-oxoethyl] 2-[(3-nitrobenzoyl)amino]acetate is CNC(=O)c1cccc(NC(=O)COC(=O)CNC(=O)c2cccc([N+](=O)[O-])c2)c1.
What is the InChIKey of [2-[3-(methylcarbamoyl)anilino]-2-oxoethyl] 2-[(3-nitrobenzoyl)amino]acetate?
The InChIKey is NDHPMTYASHMKML-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N4O7/c1-20-18(26)12-4-2-6-14(8-12)22-16(24)11-30-17(25)10-21-19(27)13-5-3-7-15(9-13)23(28)29/h2-9H,10-11H2,1H3,(H,20,26)(H,21,27)(H,22,24).
What are the key properties of [2-[3-(methylcarbamoyl)anilino]-2-oxoethyl] 2-[(3-nitrobenzoyl)amino]acetate?
[2-[3-(methylcarbamoyl)anilino]-2-oxoethyl] 2-[(3-nitrobenzoyl)amino]acetate has a molecular weight of 414.37 g/mol, XLogP of 0.87, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[3-(methylcarbamoyl)anilino]-2-oxoethyl] 2-[(3-nitrobenzoyl)amino]acetate is sourced from PubChem (CID 34394010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).