N-cyclopropyl-3,4,5-trimethoxy-2-nitro-N-[(4-propan-2-ylphenyl)methyl]benzamide

C23H28N2O6 — CID 37007930

IUPACN-cyclopropyl-3,4,5-trimethoxy-2-nitro-N-[(4-propan-2-ylphenyl)methyl]benzamide
SMILESCOc1cc(C(=O)N(Cc2ccc(C(C)C)cc2)C2CC2)c([N+](=O)[O-])c(OC)c1OC
InChIInChI=1S/C23H28N2O6/c1-14(2)16-8-6-15(7-9-16)13-24(17-10-11-17)23(26)18-12-19(29-3)21(30-4)22(31-5)20(18)25(27)28/h6-9,12,14,17H,10-11,13H2,1-5H3
InChIKeyWWJKKJUZJNLXCF-UHFFFAOYSA-N
MW428.49 g/mol
LogP4.55
Rot. Bonds9

About N-cyclopropyl-3,4,5-trimethoxy-2-nitro-N-[(4-propan-2-ylphenyl)methyl]benzamide

N-cyclopropyl-3,4,5-trimethoxy-2-nitro-N-[(4-propan-2-ylphenyl)methyl]benzamide (PubChem CID 37007930) has the molecular formula C23H28N2O6 and a molecular weight of 428.49 g/mol. Its IUPAC name is N-cyclopropyl-3,4,5-trimethoxy-2-nitro-N-[(4-propan-2-ylphenyl)methyl]benzamide.

Molecular Properties

Compound NameN-cyclopropyl-3,4,5-trimethoxy-2-nitro-N-[(4-propan-2-ylphenyl)methyl]benzamide
PubChem CID37007930
Molecular FormulaC23H28N2O6
Molecular Weight428.49 g/mol
Exact Mass428.19
IUPAC NameN-cyclopropyl-3,4,5-trimethoxy-2-nitro-N-[(4-propan-2-ylphenyl)methyl]benzamide
SMILESCOc1cc(C(=O)N(Cc2ccc(C(C)C)cc2)C2CC2)c([N+](=O)[O-])c(OC)c1OC
InChIInChI=1S/C23H28N2O6/c1-14(2)16-8-6-15(7-9-16)13-24(17-10-11-17)23(26)18-12-19(29-3)21(30-4)22(31-5)20(18)25(27)28/h6-9,12,14,17H,10-11,13H2,1-5H3
InChIKeyWWJKKJUZJNLXCF-UHFFFAOYSA-N
XLogP4.55
TPSA91.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.49
LogP ≤ 54.55
H-Bond Donors ≤ 50
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

N-cyclopropyl-4-methoxy-3-nitro-N-[(4-propan-2-ylphenyl)methyl]benzamide
CID 17495591
N-cyclopropyl-3-methyl-2-nitro-N-[(4-propan-2-ylphenyl)methyl]benzamide
CID 18200620
N-cyclopropyl-5-nitro-N-[(4-propan-2-ylphenyl)methyl]furan-2-carboxamide
CID 31784519
3,4,5-trimethoxy-N-[1-(2-methoxyphenyl)ethyl]-N-methyl-2-nitrobenzamide
CID 55588364
N-cyclopropyl-5-methoxy-N-[(4-propan-2-ylphenyl)methyl]-2,3-dihydro-1,4-benzodioxine-7-carboxamide
CID 9479276
N-cyclopropyl-4-methoxy-3-nitro-N-[(4-propan-2-ylphenyl)methyl]benzenesulfonamide
CID 24511102
4-chloro-N-cyclopropyl-N-[(4-methoxyphenyl)methyl]-2-nitrobenzamide
CID 9298244
(2S)-2-[cyclopropyl-[(4-propan-2-ylphenyl)methyl]amino]-N-(2-methoxy-4-nitrophenyl)propanamide
CID 8915870
(2S)-2-[cyclopropyl-[(4-propan-2-ylphenyl)methyl]amino]-N-(2-methoxy-5-nitrophenyl)propanamide
CID 8915659
N-cyclopropyl-2-methyl-N-[(3,4,5-trimethoxyphenyl)methyl]benzamide
CID 113095899
N-[(3S)-1,1-dioxothiolan-3-yl]-4-nitro-N-[(4-propan-2-ylphenyl)methyl]benzamide
CID 7509760
N-butyl-N-ethyl-3,4,5-trimethoxy-2-nitrobenzamide
CID 37346399

Frequently Asked Questions

What is the IUPAC name of N-cyclopropyl-3,4,5-trimethoxy-2-nitro-N-[(4-propan-2-ylphenyl)methyl]benzamide?
The IUPAC name of N-cyclopropyl-3,4,5-trimethoxy-2-nitro-N-[(4-propan-2-ylphenyl)methyl]benzamide (CID 37007930) is N-cyclopropyl-3,4,5-trimethoxy-2-nitro-N-[(4-propan-2-ylphenyl)methyl]benzamide.
What is the SMILES notation for N-cyclopropyl-3,4,5-trimethoxy-2-nitro-N-[(4-propan-2-ylphenyl)methyl]benzamide?
The canonical SMILES for N-cyclopropyl-3,4,5-trimethoxy-2-nitro-N-[(4-propan-2-ylphenyl)methyl]benzamide is COc1cc(C(=O)N(Cc2ccc(C(C)C)cc2)C2CC2)c([N+](=O)[O-])c(OC)c1OC.
What is the InChIKey of N-cyclopropyl-3,4,5-trimethoxy-2-nitro-N-[(4-propan-2-ylphenyl)methyl]benzamide?
The InChIKey is WWJKKJUZJNLXCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N2O6/c1-14(2)16-8-6-15(7-9-16)13-24(17-10-11-17)23(26)18-12-19(29-3)21(30-4)22(31-5)20(18)25(27)28/h6-9,12,14,17H,10-11,13H2,1-5H3.
What are the key properties of N-cyclopropyl-3,4,5-trimethoxy-2-nitro-N-[(4-propan-2-ylphenyl)methyl]benzamide?
N-cyclopropyl-3,4,5-trimethoxy-2-nitro-N-[(4-propan-2-ylphenyl)methyl]benzamide has a molecular weight of 428.49 g/mol, XLogP of 4.55, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclopropyl-3,4,5-trimethoxy-2-nitro-N-[(4-propan-2-ylphenyl)methyl]benzamide is sourced from PubChem (CID 37007930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).