ethyl 2-[(4-carbamoyl-2-nitroanilino)methyl]-4-methylpentanoate

C16H23N3O5 — CID 10593029

IUPACethyl 2-[(4-carbamoyl-2-nitroanilino)methyl]-4-methylpentanoate
SMILESCCOC(=O)C(CNc1ccc(C(N)=O)cc1[N+](=O)[O-])CC(C)C
InChIInChI=1S/C16H23N3O5/c1-4-24-16(21)12(7-10(2)3)9-18-13-6-5-11(15(17)20)8-14(13)19(22)23/h5-6,8,10,12,18H,4,7,9H2,1-3H3,(H2,17,20)
InChIKeyVUPSZMDSFGSJRT-UHFFFAOYSA-N
MW337.38 g/mol
LogP2.33
Rot. Bonds9

About ethyl 2-[(4-carbamoyl-2-nitroanilino)methyl]-4-methylpentanoate

ethyl 2-[(4-carbamoyl-2-nitroanilino)methyl]-4-methylpentanoate (PubChem CID 10593029) has the molecular formula C16H23N3O5 and a molecular weight of 337.38 g/mol. Its IUPAC name is ethyl 2-[(4-carbamoyl-2-nitroanilino)methyl]-4-methylpentanoate.

Molecular Properties

Compound Nameethyl 2-[(4-carbamoyl-2-nitroanilino)methyl]-4-methylpentanoate
PubChem CID10593029
Molecular FormulaC16H23N3O5
Molecular Weight337.38 g/mol
Exact Mass337.16
IUPAC Nameethyl 2-[(4-carbamoyl-2-nitroanilino)methyl]-4-methylpentanoate
SMILESCCOC(=O)C(CNc1ccc(C(N)=O)cc1[N+](=O)[O-])CC(C)C
InChIInChI=1S/C16H23N3O5/c1-4-24-16(21)12(7-10(2)3)9-18-13-6-5-11(15(17)20)8-14(13)19(22)23/h5-6,8,10,12,18H,4,7,9H2,1-3H3,(H2,17,20)
InChIKeyVUPSZMDSFGSJRT-UHFFFAOYSA-N
XLogP2.33
TPSA124.56 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.38
LogP ≤ 52.33
H-Bond Donors ≤ 52
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-[[(2S,3S)-4-(4-carbamoyl-2-nitroanilino)-2,3-diethoxybutyl]amino]-3-nitrobenzamide
CID 138523794
4-[(3-methyl-2-propan-2-ylbutyl)amino]-3-nitrobenzamide
CID 102914040
3-[(2-hydroxy-4-methylpentyl)amino]-4-nitrobenzamide
CID 107153458
4-[(1-hydroxy-4-methylpentan-2-yl)amino]-3-nitrobenzamide
CID 61246450
3-nitro-4-(2-pyrrolidin-1-ylpropylamino)benzamide
CID 112726814
4-(3-ethoxypropylamino)-3-nitrobenzamide
CID 43386231
4-[3-(2-methylpropoxy)propylamino]-3-nitrobenzamide
CID 26448987
4-[(2-amino-2-oxoethyl)amino]-3-nitrobenzamide
CID 43386342
4-(2-methoxyethylamino)-3-nitrobenzamide
CID 4883684
2-(4-carbamoyl-2-nitroanilino)acetic acid
CID 43386338
methyl 3-(4-carbamoyl-2-nitroanilino)propanoate
CID 26453888
4-[(4-amino-2,3-dimethylbut-2-enyl)amino]-3-nitrobenzamide
CID 138523828

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(4-carbamoyl-2-nitroanilino)methyl]-4-methylpentanoate?
The IUPAC name of ethyl 2-[(4-carbamoyl-2-nitroanilino)methyl]-4-methylpentanoate (CID 10593029) is ethyl 2-[(4-carbamoyl-2-nitroanilino)methyl]-4-methylpentanoate.
What is the SMILES notation for ethyl 2-[(4-carbamoyl-2-nitroanilino)methyl]-4-methylpentanoate?
The canonical SMILES for ethyl 2-[(4-carbamoyl-2-nitroanilino)methyl]-4-methylpentanoate is CCOC(=O)C(CNc1ccc(C(N)=O)cc1[N+](=O)[O-])CC(C)C.
What is the InChIKey of ethyl 2-[(4-carbamoyl-2-nitroanilino)methyl]-4-methylpentanoate?
The InChIKey is VUPSZMDSFGSJRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N3O5/c1-4-24-16(21)12(7-10(2)3)9-18-13-6-5-11(15(17)20)8-14(13)19(22)23/h5-6,8,10,12,18H,4,7,9H2,1-3H3,(H2,17,20).
What are the key properties of ethyl 2-[(4-carbamoyl-2-nitroanilino)methyl]-4-methylpentanoate?
ethyl 2-[(4-carbamoyl-2-nitroanilino)methyl]-4-methylpentanoate has a molecular weight of 337.38 g/mol, XLogP of 2.33, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(4-carbamoyl-2-nitroanilino)methyl]-4-methylpentanoate is sourced from PubChem (CID 10593029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).