N-[(2-methoxyphenyl)methyl]-N-[4-[(6-methoxyquinolin-8-yl)amino]pentyl]-4-methyl-3-nitrobenzamide

C31H34N4O5 — CID 42724195

IUPACN-[(2-methoxyphenyl)methyl]-N-[4-[(6-methoxyquinolin-8-yl)amino]pentyl]-4-methyl-3-nitrobenzamide
SMILESCOc1cc(NC(C)CCCN(Cc2ccccc2OC)C(=O)c2ccc(C)c([N+](=O)[O-])c2)c2ncccc2c1
InChIInChI=1S/C31H34N4O5/c1-21-13-14-24(18-28(21)35(37)38)31(36)34(20-25-10-5-6-12-29(25)40-4)16-8-9-22(2)33-27-19-26(39-3)17-23-11-7-15-32-30(23)27/h5-7,10-15,17-19,22,33H,8-9,16,20H2,1-4H3
InChIKeyCMOWQJWCOHXEHF-UHFFFAOYSA-N
MW542.64 g/mol
LogP6.39
Rot. Bonds12

About N-[(2-methoxyphenyl)methyl]-N-[4-[(6-methoxyquinolin-8-yl)amino]pentyl]-4-methyl-3-nitrobenzamide

N-[(2-methoxyphenyl)methyl]-N-[4-[(6-methoxyquinolin-8-yl)amino]pentyl]-4-methyl-3-nitrobenzamide (PubChem CID 42724195) has the molecular formula C31H34N4O5 and a molecular weight of 542.64 g/mol. Its IUPAC name is N-[(2-methoxyphenyl)methyl]-N-[4-[(6-methoxyquinolin-8-yl)amino]pentyl]-4-methyl-3-nitrobenzamide.

Molecular Properties

Compound NameN-[(2-methoxyphenyl)methyl]-N-[4-[(6-methoxyquinolin-8-yl)amino]pentyl]-4-methyl-3-nitrobenzamide
PubChem CID42724195
Molecular FormulaC31H34N4O5
Molecular Weight542.64 g/mol
Exact Mass542.25
IUPAC NameN-[(2-methoxyphenyl)methyl]-N-[4-[(6-methoxyquinolin-8-yl)amino]pentyl]-4-methyl-3-nitrobenzamide
SMILESCOc1cc(NC(C)CCCN(Cc2ccccc2OC)C(=O)c2ccc(C)c([N+](=O)[O-])c2)c2ncccc2c1
InChIInChI=1S/C31H34N4O5/c1-21-13-14-24(18-28(21)35(37)38)31(36)34(20-25-10-5-6-12-29(25)40-4)16-8-9-22(2)33-27-19-26(39-3)17-23-11-7-15-32-30(23)27/h5-7,10-15,17-19,22,33H,8-9,16,20H2,1-4H3
InChIKeyCMOWQJWCOHXEHF-UHFFFAOYSA-N
XLogP6.39
TPSA106.83 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.64
LogP ≤ 56.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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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Frequently Asked Questions

What is the IUPAC name of N-[(2-methoxyphenyl)methyl]-N-[4-[(6-methoxyquinolin-8-yl)amino]pentyl]-4-methyl-3-nitrobenzamide?
The IUPAC name of N-[(2-methoxyphenyl)methyl]-N-[4-[(6-methoxyquinolin-8-yl)amino]pentyl]-4-methyl-3-nitrobenzamide (CID 42724195) is N-[(2-methoxyphenyl)methyl]-N-[4-[(6-methoxyquinolin-8-yl)amino]pentyl]-4-methyl-3-nitrobenzamide.
What is the SMILES notation for N-[(2-methoxyphenyl)methyl]-N-[4-[(6-methoxyquinolin-8-yl)amino]pentyl]-4-methyl-3-nitrobenzamide?
The canonical SMILES for N-[(2-methoxyphenyl)methyl]-N-[4-[(6-methoxyquinolin-8-yl)amino]pentyl]-4-methyl-3-nitrobenzamide is COc1cc(NC(C)CCCN(Cc2ccccc2OC)C(=O)c2ccc(C)c([N+](=O)[O-])c2)c2ncccc2c1.
What is the InChIKey of N-[(2-methoxyphenyl)methyl]-N-[4-[(6-methoxyquinolin-8-yl)amino]pentyl]-4-methyl-3-nitrobenzamide?
The InChIKey is CMOWQJWCOHXEHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H34N4O5/c1-21-13-14-24(18-28(21)35(37)38)31(36)34(20-25-10-5-6-12-29(25)40-4)16-8-9-22(2)33-27-19-26(39-3)17-23-11-7-15-32-30(23)27/h5-7,10-15,17-19,22,33H,8-9,16,20H2,1-4H3.
What are the key properties of N-[(2-methoxyphenyl)methyl]-N-[4-[(6-methoxyquinolin-8-yl)amino]pentyl]-4-methyl-3-nitrobenzamide?
N-[(2-methoxyphenyl)methyl]-N-[4-[(6-methoxyquinolin-8-yl)amino]pentyl]-4-methyl-3-nitrobenzamide has a molecular weight of 542.64 g/mol, XLogP of 6.39, 12 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-methoxyphenyl)methyl]-N-[4-[(6-methoxyquinolin-8-yl)amino]pentyl]-4-methyl-3-nitrobenzamide is sourced from PubChem (CID 42724195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).