N-[(3S,5S)-3,5-dimethyl-1-adamantyl]-4-ethoxy-3-nitrobenzamide

C21H28N2O4 — CID 98182397

IUPACN-[(3S,5S)-3,5-dimethyl-1-adamantyl]-4-ethoxy-3-nitrobenzamide
SMILESCCOc1ccc(C(=O)NC23CC4C[C@](C)(C2)C[C@](C)(C4)C3)cc1[N+](=O)[O-]
InChIInChI=1S/C21H28N2O4/c1-4-27-17-6-5-15(7-16(17)23(25)26)18(24)22-21-10-14-8-19(2,12-21)11-20(3,9-14)13-21/h5-7,14H,4,8-13H2,1-3H3,(H,22,24)/t14?,19-,20-,21?/m0/s1
InChIKeyHQYKQJRAIWISQQ-FMXWSCRGSA-N
MW372.47 g/mol
LogP4.47
Rot. Bonds5

About N-[(3S,5S)-3,5-dimethyl-1-adamantyl]-4-ethoxy-3-nitrobenzamide

N-[(3S,5S)-3,5-dimethyl-1-adamantyl]-4-ethoxy-3-nitrobenzamide (PubChem CID 98182397) has the molecular formula C21H28N2O4 and a molecular weight of 372.47 g/mol. Its IUPAC name is N-[(3S,5S)-3,5-dimethyl-1-adamantyl]-4-ethoxy-3-nitrobenzamide.

Molecular Properties

Compound NameN-[(3S,5S)-3,5-dimethyl-1-adamantyl]-4-ethoxy-3-nitrobenzamide
PubChem CID98182397
Molecular FormulaC21H28N2O4
Molecular Weight372.47 g/mol
Exact Mass372.20
IUPAC NameN-[(3S,5S)-3,5-dimethyl-1-adamantyl]-4-ethoxy-3-nitrobenzamide
SMILESCCOc1ccc(C(=O)NC23CC4C[C@](C)(C2)C[C@](C)(C4)C3)cc1[N+](=O)[O-]
InChIInChI=1S/C21H28N2O4/c1-4-27-17-6-5-15(7-16(17)23(25)26)18(24)22-21-10-14-8-19(2,12-21)11-20(3,9-14)13-21/h5-7,14H,4,8-13H2,1-3H3,(H,22,24)/t14?,19-,20-,21?/m0/s1
InChIKeyHQYKQJRAIWISQQ-FMXWSCRGSA-N
XLogP4.47
TPSA81.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.47
LogP ≤ 54.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze N-[(3S,5S)-3,5-dimethyl-1-adamantyl]-4-ethoxy-3-nitrobenzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[(3S,5R)-3,5-dimethyl-1-adamantyl]-3-nitro-4-piperazin-1-ylbenzamide
CID 7319953
N-[(3S,5R)-3,5-dimethyl-1-adamantyl]-4-(4-methylpiperazin-4-ium-1-yl)-3-nitrobenzamide
CID 7319845
4-ethoxy-N-(3-methylpiperidin-4-yl)-3-nitrobenzamide
CID 120555572
4-ethoxy-N-[[4-(methoxymethyl)piperidin-4-yl]methyl]-3-nitrobenzamide
CID 120887298
4-ethoxy-3-nitro-N-(pyrrolidin-2-ylmethyl)benzamide;hydrochloride
CID 119512043
N'-benzoyl-4-ethoxy-3-nitrobenzohydrazide
CID 9391903
4-ethoxy-3-nitro-N-(2-pyrrolidin-3-ylethyl)benzamide
CID 119535571
4-ethoxy-N-(2-methylpiperidin-3-yl)-3-nitrobenzamide;hydrochloride
CID 120577814
cis-(1R,3S)-3-[(4-ethoxy-3-nitrobenzoyl)amino]cyclopentane-1-carboxylic acid
CID 120678076
N-methyl-3-nitro-4-(pyrrolidin-3-ylmethoxy)benzamide
CID 82999537
4-ethoxy-N-(3-methoxypropyl)-3-nitrobenzamide
CID 39752649
4-ethoxy-3-nitro-N'-(2,3,4,5,6-pentafluorophenyl)benzohydrazide
CID 9393143

Frequently Asked Questions

What is the IUPAC name of N-[(3S,5S)-3,5-dimethyl-1-adamantyl]-4-ethoxy-3-nitrobenzamide?
The IUPAC name of N-[(3S,5S)-3,5-dimethyl-1-adamantyl]-4-ethoxy-3-nitrobenzamide (CID 98182397) is N-[(3S,5S)-3,5-dimethyl-1-adamantyl]-4-ethoxy-3-nitrobenzamide.
What is the SMILES notation for N-[(3S,5S)-3,5-dimethyl-1-adamantyl]-4-ethoxy-3-nitrobenzamide?
The canonical SMILES for N-[(3S,5S)-3,5-dimethyl-1-adamantyl]-4-ethoxy-3-nitrobenzamide is CCOc1ccc(C(=O)NC23CC4C[C@](C)(C2)C[C@](C)(C4)C3)cc1[N+](=O)[O-].
What is the InChIKey of N-[(3S,5S)-3,5-dimethyl-1-adamantyl]-4-ethoxy-3-nitrobenzamide?
The InChIKey is HQYKQJRAIWISQQ-FMXWSCRGSA-N. The full InChI is InChI=1S/C21H28N2O4/c1-4-27-17-6-5-15(7-16(17)23(25)26)18(24)22-21-10-14-8-19(2,12-21)11-20(3,9-14)13-21/h5-7,14H,4,8-13H2,1-3H3,(H,22,24)/t14?,19-,20-,21?/m0/s1.
What are the key properties of N-[(3S,5S)-3,5-dimethyl-1-adamantyl]-4-ethoxy-3-nitrobenzamide?
N-[(3S,5S)-3,5-dimethyl-1-adamantyl]-4-ethoxy-3-nitrobenzamide has a molecular weight of 372.47 g/mol, XLogP of 4.47, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S,5S)-3,5-dimethyl-1-adamantyl]-4-ethoxy-3-nitrobenzamide is sourced from PubChem (CID 98182397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).