N-[2-(cyclohexen-1-yl)ethyl]-2-(2,4-dimethyl-5-nitroanilino)acetamide

C18H25N3O3 — CID 112770379

IUPACN-[2-(cyclohexen-1-yl)ethyl]-2-(2,4-dimethyl-5-nitroanilino)acetamide
SMILESCc1cc(C)c([N+](=O)[O-])cc1NCC(=O)NCCC1=CCCCC1
InChIInChI=1S/C18H25N3O3/c1-13-10-14(2)17(21(23)24)11-16(13)20-12-18(22)19-9-8-15-6-4-3-5-7-15/h6,10-11,20H,3-5,7-9,12H2,1-2H3,(H,19,22)
InChIKeyMQRCOPWTQGPGQQ-UHFFFAOYSA-N
MW331.42 g/mol
LogP3.63
Rot. Bonds7

About N-[2-(cyclohexen-1-yl)ethyl]-2-(2,4-dimethyl-5-nitroanilino)acetamide

N-[2-(cyclohexen-1-yl)ethyl]-2-(2,4-dimethyl-5-nitroanilino)acetamide (PubChem CID 112770379) has the molecular formula C18H25N3O3 and a molecular weight of 331.42 g/mol. Its IUPAC name is N-[2-(cyclohexen-1-yl)ethyl]-2-(2,4-dimethyl-5-nitroanilino)acetamide.

Molecular Properties

Compound NameN-[2-(cyclohexen-1-yl)ethyl]-2-(2,4-dimethyl-5-nitroanilino)acetamide
PubChem CID112770379
Molecular FormulaC18H25N3O3
Molecular Weight331.42 g/mol
Exact Mass331.19
IUPAC NameN-[2-(cyclohexen-1-yl)ethyl]-2-(2,4-dimethyl-5-nitroanilino)acetamide
SMILESCc1cc(C)c([N+](=O)[O-])cc1NCC(=O)NCCC1=CCCCC1
InChIInChI=1S/C18H25N3O3/c1-13-10-14(2)17(21(23)24)11-16(13)20-12-18(22)19-9-8-15-6-4-3-5-7-15/h6,10-11,20H,3-5,7-9,12H2,1-2H3,(H,19,22)
InChIKeyMQRCOPWTQGPGQQ-UHFFFAOYSA-N
XLogP3.63
TPSA84.27 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.42
LogP ≤ 53.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

N-[2-(cyclohexen-1-yl)ethyl]-2-(2,4,6-trimethylanilino)acetamide
CID 54811825
N-[2-(cyclohexen-1-yl)ethyl]-2-[4-(diethylamino)-2-methylanilino]acetamide
CID 108993988
N-[2-(cyclohexen-1-yl)ethyl]-4-methyl-3,5-dinitrobenzamide
CID 17385459
5-chloro-N-[2-(cyclopenten-1-yl)ethyl]-2-methyl-4-nitroaniline
CID 106177686
2-(2-bromoanilino)-N-[2-(cyclohexen-1-yl)ethyl]acetamide
CID 54816624
N-cyclooctyl-2-(2,4-dimethyl-5-nitroanilino)acetamide
CID 112768188
[2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl] 4-(methylamino)-3-nitrobenzoate
CID 7650631
N-[2-(cyclohexen-1-yl)ethyl]-2-(2-ethyl-6-methylanilino)acetamide
CID 54819191
methyl N-[2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl]carbamate
CID 112991092
N-[2-(cyclohexen-1-yl)ethyl]-2-(2,5-dimethylphenyl)acetamide
CID 92682179
N-[2-(cyclohexen-1-yl)ethyl]-2-iodoacetamide
CID 64788173
N-[2-(cyclohexen-1-yl)ethyl]-2-(2,6-dichloroanilino)acetamide
CID 108993986

Frequently Asked Questions

What is the IUPAC name of N-[2-(cyclohexen-1-yl)ethyl]-2-(2,4-dimethyl-5-nitroanilino)acetamide?
The IUPAC name of N-[2-(cyclohexen-1-yl)ethyl]-2-(2,4-dimethyl-5-nitroanilino)acetamide (CID 112770379) is N-[2-(cyclohexen-1-yl)ethyl]-2-(2,4-dimethyl-5-nitroanilino)acetamide.
What is the SMILES notation for N-[2-(cyclohexen-1-yl)ethyl]-2-(2,4-dimethyl-5-nitroanilino)acetamide?
The canonical SMILES for N-[2-(cyclohexen-1-yl)ethyl]-2-(2,4-dimethyl-5-nitroanilino)acetamide is Cc1cc(C)c([N+](=O)[O-])cc1NCC(=O)NCCC1=CCCCC1.
What is the InChIKey of N-[2-(cyclohexen-1-yl)ethyl]-2-(2,4-dimethyl-5-nitroanilino)acetamide?
The InChIKey is MQRCOPWTQGPGQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N3O3/c1-13-10-14(2)17(21(23)24)11-16(13)20-12-18(22)19-9-8-15-6-4-3-5-7-15/h6,10-11,20H,3-5,7-9,12H2,1-2H3,(H,19,22).
What are the key properties of N-[2-(cyclohexen-1-yl)ethyl]-2-(2,4-dimethyl-5-nitroanilino)acetamide?
N-[2-(cyclohexen-1-yl)ethyl]-2-(2,4-dimethyl-5-nitroanilino)acetamide has a molecular weight of 331.42 g/mol, XLogP of 3.63, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(cyclohexen-1-yl)ethyl]-2-(2,4-dimethyl-5-nitroanilino)acetamide is sourced from PubChem (CID 112770379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).