N-[(4-methoxyphenyl)methyl]-N-[(5-nitroindazol-1-yl)methyl]cyclopropanamine

C19H20N4O3 — CID 31385919

IUPACN-[(4-methoxyphenyl)methyl]-N-[(5-nitroindazol-1-yl)methyl]cyclopropanamine
SMILESCOc1ccc(CN(Cn2ncc3cc([N+](=O)[O-])ccc32)C2CC2)cc1
InChIInChI=1S/C19H20N4O3/c1-26-18-7-2-14(3-8-18)12-21(16-4-5-16)13-22-19-9-6-17(23(24)25)10-15(19)11-20-22/h2-3,6-11,16H,4-5,12-13H2,1H3
InChIKeyBRMVCDVBMLWQIO-UHFFFAOYSA-N
MW352.39 g/mol
LogP3.58
Rot. Bonds7

About N-[(4-methoxyphenyl)methyl]-N-[(5-nitroindazol-1-yl)methyl]cyclopropanamine

N-[(4-methoxyphenyl)methyl]-N-[(5-nitroindazol-1-yl)methyl]cyclopropanamine (PubChem CID 31385919) has the molecular formula C19H20N4O3 and a molecular weight of 352.39 g/mol. Its IUPAC name is N-[(4-methoxyphenyl)methyl]-N-[(5-nitroindazol-1-yl)methyl]cyclopropanamine.

Molecular Properties

Compound NameN-[(4-methoxyphenyl)methyl]-N-[(5-nitroindazol-1-yl)methyl]cyclopropanamine
PubChem CID31385919
Molecular FormulaC19H20N4O3
Molecular Weight352.39 g/mol
Exact Mass352.15
IUPAC NameN-[(4-methoxyphenyl)methyl]-N-[(5-nitroindazol-1-yl)methyl]cyclopropanamine
SMILESCOc1ccc(CN(Cn2ncc3cc([N+](=O)[O-])ccc32)C2CC2)cc1
InChIInChI=1S/C19H20N4O3/c1-26-18-7-2-14(3-8-18)12-21(16-4-5-16)13-22-19-9-6-17(23(24)25)10-15(19)11-20-22/h2-3,6-11,16H,4-5,12-13H2,1H3
InChIKeyBRMVCDVBMLWQIO-UHFFFAOYSA-N
XLogP3.58
TPSA73.43 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.39
LogP ≤ 53.58
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

2-[[cyclopropyl-[(4-methoxyphenyl)methyl]amino]methyl]-5-nitroisoindole-1,3-dione
CID 9281547
5-methoxy-1-[(3-nitrophenyl)methyl]indazole
CID 15429052
N-[(2,5-dimethoxyphenyl)methyl]-N-[(4-nitrophenyl)methyl]cyclopropanamine
CID 43065807
1-[(2R)-2-methoxypropyl]-5-nitroindazole
CID 141387350
1-[[cyclopropyl-[(4-methoxyphenyl)methyl]amino]methyl]-4-(4-methoxyphenyl)tetrazole-5-thione
CID 9281553
N-cyclopropyl-N-[(4-methoxyphenyl)methyl]-4-nitrobenzamide
CID 9298236
N-cyclopropyl-N-[(4-methoxyphenyl)methyl]-2-methyl-4-nitrobenzenesulfonamide
CID 37499780
N-cyclopropyl-N-[(4-methoxyphenyl)methyl]-1-(4-nitrophenyl)pyrazole-4-carboxamide
CID 55699690
2-methoxy-N-[1-[(5-nitroindazol-1-yl)methyl]piperidin-4-yl]acetamide
CID 47060658
(3aR,7aR)-2-[[cyclopropyl-[(4-methoxyphenyl)methyl]amino]methyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 9281694
1-[(6-fluoro-3-pyridinyl)methyl]-5-nitroindazole
CID 68619624
ethyl 1-[(5-nitroindazol-1-yl)methyl]piperidine-4-carboxylate
CID 29427718

Frequently Asked Questions

What is the IUPAC name of N-[(4-methoxyphenyl)methyl]-N-[(5-nitroindazol-1-yl)methyl]cyclopropanamine?
The IUPAC name of N-[(4-methoxyphenyl)methyl]-N-[(5-nitroindazol-1-yl)methyl]cyclopropanamine (CID 31385919) is N-[(4-methoxyphenyl)methyl]-N-[(5-nitroindazol-1-yl)methyl]cyclopropanamine.
What is the SMILES notation for N-[(4-methoxyphenyl)methyl]-N-[(5-nitroindazol-1-yl)methyl]cyclopropanamine?
The canonical SMILES for N-[(4-methoxyphenyl)methyl]-N-[(5-nitroindazol-1-yl)methyl]cyclopropanamine is COc1ccc(CN(Cn2ncc3cc([N+](=O)[O-])ccc32)C2CC2)cc1.
What is the InChIKey of N-[(4-methoxyphenyl)methyl]-N-[(5-nitroindazol-1-yl)methyl]cyclopropanamine?
The InChIKey is BRMVCDVBMLWQIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N4O3/c1-26-18-7-2-14(3-8-18)12-21(16-4-5-16)13-22-19-9-6-17(23(24)25)10-15(19)11-20-22/h2-3,6-11,16H,4-5,12-13H2,1H3.
What are the key properties of N-[(4-methoxyphenyl)methyl]-N-[(5-nitroindazol-1-yl)methyl]cyclopropanamine?
N-[(4-methoxyphenyl)methyl]-N-[(5-nitroindazol-1-yl)methyl]cyclopropanamine has a molecular weight of 352.39 g/mol, XLogP of 3.58, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-methoxyphenyl)methyl]-N-[(5-nitroindazol-1-yl)methyl]cyclopropanamine is sourced from PubChem (CID 31385919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).