N-[cyclopropyl-(4-methylphenyl)methyl]-4-ethoxy-3-nitrobenzamide

C20H22N2O4 — CID 24625895

IUPACN-[cyclopropyl-(4-methylphenyl)methyl]-4-ethoxy-3-nitrobenzamide
SMILESCCOc1ccc(C(=O)NC(c2ccc(C)cc2)C2CC2)cc1[N+](=O)[O-]
InChIInChI=1S/C20H22N2O4/c1-3-26-18-11-10-16(12-17(18)22(24)25)20(23)21-19(15-8-9-15)14-6-4-13(2)5-7-14/h4-7,10-12,15,19H,3,8-9H2,1-2H3,(H,21,23)
InChIKeyUDNPPEFGPDPVSG-UHFFFAOYSA-N
MW354.41 g/mol
LogP4.18
Rot. Bonds7

About N-[cyclopropyl-(4-methylphenyl)methyl]-4-ethoxy-3-nitrobenzamide

N-[cyclopropyl-(4-methylphenyl)methyl]-4-ethoxy-3-nitrobenzamide (PubChem CID 24625895) has the molecular formula C20H22N2O4 and a molecular weight of 354.41 g/mol. Its IUPAC name is N-[cyclopropyl-(4-methylphenyl)methyl]-4-ethoxy-3-nitrobenzamide.

Molecular Properties

Compound NameN-[cyclopropyl-(4-methylphenyl)methyl]-4-ethoxy-3-nitrobenzamide
PubChem CID24625895
Molecular FormulaC20H22N2O4
Molecular Weight354.41 g/mol
Exact Mass354.16
IUPAC NameN-[cyclopropyl-(4-methylphenyl)methyl]-4-ethoxy-3-nitrobenzamide
SMILESCCOc1ccc(C(=O)NC(c2ccc(C)cc2)C2CC2)cc1[N+](=O)[O-]
InChIInChI=1S/C20H22N2O4/c1-3-26-18-11-10-16(12-17(18)22(24)25)20(23)21-19(15-8-9-15)14-6-4-13(2)5-7-14/h4-7,10-12,15,19H,3,8-9H2,1-2H3,(H,21,23)
InChIKeyUDNPPEFGPDPVSG-UHFFFAOYSA-N
XLogP4.18
TPSA81.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.41
LogP ≤ 54.18
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'}

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Related Compounds

N-[cyclopropyl-(4-methylphenyl)methyl]-3-ethoxy-4-methoxybenzamide
CID 24625885
4-ethoxy-N-[1-(4-methylphenyl)propyl]-3-nitrobenzamide
CID 84999684
4-ethoxy-N-[(4-methylphenyl)-thiophen-2-ylmethyl]-3-nitrobenzamide
CID 24613770
4-ethoxy-N-[(1S)-1-(2-methoxy-5-methylphenyl)ethyl]-3-nitrobenzamide
CID 9264106
N-[(1S)-1-(1,3-benzodioxol-5-yl)ethyl]-4-ethoxy-3-nitrobenzamide
CID 35065979
N-[cyclopropyl-(4-methylphenyl)methyl]-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitrobenzamide
CID 55477847
N-[(1R)-1-(2-bromophenyl)ethyl]-4-ethoxy-3-nitrobenzamide
CID 9392488
[(2R)-2-[(4-ethoxy-3-nitrobenzoyl)amino]-2-phenylethyl]-dimethylazanium
CID 8938097
N'-benzoyl-4-ethoxy-3-nitrobenzohydrazide
CID 9391903
cis-(1R,3S)-3-[(4-ethoxy-3-nitrobenzoyl)amino]cyclopentane-1-carboxylic acid
CID 120678076
4-ethoxy-N'-(3-methoxy-4-propan-2-yloxybenzoyl)-3-nitrobenzohydrazide
CID 9392138
ethyl 3-[(4-ethoxy-3-nitrobenzoyl)amino]-3-(3-methoxyphenyl)propanoate
CID 55878599

Frequently Asked Questions

What is the IUPAC name of N-[cyclopropyl-(4-methylphenyl)methyl]-4-ethoxy-3-nitrobenzamide?
The IUPAC name of N-[cyclopropyl-(4-methylphenyl)methyl]-4-ethoxy-3-nitrobenzamide (CID 24625895) is N-[cyclopropyl-(4-methylphenyl)methyl]-4-ethoxy-3-nitrobenzamide.
What is the SMILES notation for N-[cyclopropyl-(4-methylphenyl)methyl]-4-ethoxy-3-nitrobenzamide?
The canonical SMILES for N-[cyclopropyl-(4-methylphenyl)methyl]-4-ethoxy-3-nitrobenzamide is CCOc1ccc(C(=O)NC(c2ccc(C)cc2)C2CC2)cc1[N+](=O)[O-].
What is the InChIKey of N-[cyclopropyl-(4-methylphenyl)methyl]-4-ethoxy-3-nitrobenzamide?
The InChIKey is UDNPPEFGPDPVSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N2O4/c1-3-26-18-11-10-16(12-17(18)22(24)25)20(23)21-19(15-8-9-15)14-6-4-13(2)5-7-14/h4-7,10-12,15,19H,3,8-9H2,1-2H3,(H,21,23).
What are the key properties of N-[cyclopropyl-(4-methylphenyl)methyl]-4-ethoxy-3-nitrobenzamide?
N-[cyclopropyl-(4-methylphenyl)methyl]-4-ethoxy-3-nitrobenzamide has a molecular weight of 354.41 g/mol, XLogP of 4.18, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[cyclopropyl-(4-methylphenyl)methyl]-4-ethoxy-3-nitrobenzamide is sourced from PubChem (CID 24625895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).