2-[2-(cyclohexen-1-yl)ethylamino]-4-(2-nitroanilino)-4-oxobutanoic acid

C18H23N3O5 — CID 18858434

IUPAC2-[2-(cyclohexen-1-yl)ethylamino]-4-(2-nitroanilino)-4-oxobutanoic acid
SMILESO=C(CC(NCCC1=CCCCC1)C(=O)O)Nc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C18H23N3O5/c22-17(20-14-8-4-5-9-16(14)21(25)26)12-15(18(23)24)19-11-10-13-6-2-1-3-7-13/h4-6,8-9,15,19H,1-3,7,10-12H2,(H,20,22)(H,23,24)
InChIKeyQRTIPGOQFCCJDN-UHFFFAOYSA-N
MW361.40 g/mol
LogP2.86
Rot. Bonds9

About 2-[2-(cyclohexen-1-yl)ethylamino]-4-(2-nitroanilino)-4-oxobutanoic acid

2-[2-(cyclohexen-1-yl)ethylamino]-4-(2-nitroanilino)-4-oxobutanoic acid (PubChem CID 18858434) has the molecular formula C18H23N3O5 and a molecular weight of 361.40 g/mol. Its IUPAC name is 2-[2-(cyclohexen-1-yl)ethylamino]-4-(2-nitroanilino)-4-oxobutanoic acid.

Molecular Properties

Compound Name2-[2-(cyclohexen-1-yl)ethylamino]-4-(2-nitroanilino)-4-oxobutanoic acid
PubChem CID18858434
Molecular FormulaC18H23N3O5
Molecular Weight361.40 g/mol
Exact Mass361.16
IUPAC Name2-[2-(cyclohexen-1-yl)ethylamino]-4-(2-nitroanilino)-4-oxobutanoic acid
SMILESO=C(CC(NCCC1=CCCCC1)C(=O)O)Nc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C18H23N3O5/c22-17(20-14-8-4-5-9-16(14)21(25)26)12-15(18(23)24)19-11-10-13-6-2-1-3-7-13/h4-6,8-9,15,19H,1-3,7,10-12H2,(H,20,22)(H,23,24)
InChIKeyQRTIPGOQFCCJDN-UHFFFAOYSA-N
XLogP2.86
TPSA121.57 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.40
LogP ≤ 52.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2S)-4-(4-anilinoanilino)-2-[2-(cyclohexen-1-yl)ethylamino]-4-oxobutanoic acid
CID 7591387
4-(3-chloro-2-methylanilino)-2-[2-(cyclohexen-1-yl)ethylamino]-4-oxobutanoic acid
CID 3372986
2-(hexylamino)-4-(2-nitroanilino)-4-oxobutanoic acid
CID 18858447
2-[2-(cyclohexen-1-yl)ethylamino]-4-oxo-4-(4-propan-2-ylanilino)butanoic acid
CID 3355490
2-[2-(cyclohexen-1-yl)ethylamino]-3-nitrobenzoic acid
CID 107853612
2-[2-(4-methoxyphenyl)ethylamino]-4-(4-methyl-2-nitroanilino)-4-oxobutanoic acid
CID 18858585
2-[3-[2-(cyclohexen-1-yl)ethyl]-4-oxoquinazolin-2-yl]sulfanyl-N-(2-nitrophenyl)propanamide
CID 3432906
2-(3-methylbutylamino)-4-(4-methyl-2-nitroanilino)-4-oxobutanoic acid
CID 18858600
N,N'-bis(2-nitrophenyl)propanediamide
CID 3819304
N-[2-(cyclohexen-1-yl)ethyl]-2-nitrobenzenesulfonamide
CID 805384
N-[2-(cyclohexen-1-yl)ethyl]-2-(N-(2-nitrophenyl)sulfonylanilino)acetamide
CID 126032316
4-(4-chloro-3-nitroanilino)-4-oxo-2-(2-phenylethylamino)butanoic acid
CID 18858328

Frequently Asked Questions

What is the IUPAC name of 2-[2-(cyclohexen-1-yl)ethylamino]-4-(2-nitroanilino)-4-oxobutanoic acid?
The IUPAC name of 2-[2-(cyclohexen-1-yl)ethylamino]-4-(2-nitroanilino)-4-oxobutanoic acid (CID 18858434) is 2-[2-(cyclohexen-1-yl)ethylamino]-4-(2-nitroanilino)-4-oxobutanoic acid.
What is the SMILES notation for 2-[2-(cyclohexen-1-yl)ethylamino]-4-(2-nitroanilino)-4-oxobutanoic acid?
The canonical SMILES for 2-[2-(cyclohexen-1-yl)ethylamino]-4-(2-nitroanilino)-4-oxobutanoic acid is O=C(CC(NCCC1=CCCCC1)C(=O)O)Nc1ccccc1[N+](=O)[O-].
What is the InChIKey of 2-[2-(cyclohexen-1-yl)ethylamino]-4-(2-nitroanilino)-4-oxobutanoic acid?
The InChIKey is QRTIPGOQFCCJDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N3O5/c22-17(20-14-8-4-5-9-16(14)21(25)26)12-15(18(23)24)19-11-10-13-6-2-1-3-7-13/h4-6,8-9,15,19H,1-3,7,10-12H2,(H,20,22)(H,23,24).
What are the key properties of 2-[2-(cyclohexen-1-yl)ethylamino]-4-(2-nitroanilino)-4-oxobutanoic acid?
2-[2-(cyclohexen-1-yl)ethylamino]-4-(2-nitroanilino)-4-oxobutanoic acid has a molecular weight of 361.40 g/mol, XLogP of 2.86, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(cyclohexen-1-yl)ethylamino]-4-(2-nitroanilino)-4-oxobutanoic acid is sourced from PubChem (CID 18858434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).