N-[2-(3,4-dimethoxyphenyl)ethyl]-N-[3-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]propyl]-4-nitrobenzamide;hydrochloride

C31H40ClN3O7 — CID 70063996

IUPACN-[2-(3,4-dimethoxyphenyl)ethyl]-N-[3-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]propyl]-4-nitrobenzamide;hydrochloride
SMILESCOc1ccc(CCN(C)CCCN(CCc2ccc(OC)c(OC)c2)C(=O)c2ccc([N+](=O)[O-])cc2)cc1OC.Cl
InChIInChI=1S/C31H39N3O7.ClH/c1-32(19-15-23-7-13-27(38-2)29(21-23)40-4)17-6-18-33(31(35)25-9-11-26(12-10-25)34(36)37)20-16-24-8-14-28(39-3)30(22-24)41-5;/h7-14,21-22H,6,15-20H2,1-5H3;1H
InChIKeyKUAJXWGSHNIWLT-UHFFFAOYSA-N
MW602.13 g/mol
LogP5.30
Rot. Bonds16

About N-[2-(3,4-dimethoxyphenyl)ethyl]-N-[3-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]propyl]-4-nitrobenzamide;hydrochloride

N-[2-(3,4-dimethoxyphenyl)ethyl]-N-[3-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]propyl]-4-nitrobenzamide;hydrochloride (PubChem CID 70063996) has the molecular formula C31H40ClN3O7 and a molecular weight of 602.13 g/mol. Its IUPAC name is N-[2-(3,4-dimethoxyphenyl)ethyl]-N-[3-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]propyl]-4-nitrobenzamide;hydrochloride.

Molecular Properties

Compound NameN-[2-(3,4-dimethoxyphenyl)ethyl]-N-[3-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]propyl]-4-nitrobenzamide;hydrochloride
PubChem CID70063996
Molecular FormulaC31H40ClN3O7
Molecular Weight602.13 g/mol
Exact Mass601.26
IUPAC NameN-[2-(3,4-dimethoxyphenyl)ethyl]-N-[3-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]propyl]-4-nitrobenzamide;hydrochloride
SMILESCOc1ccc(CCN(C)CCCN(CCc2ccc(OC)c(OC)c2)C(=O)c2ccc([N+](=O)[O-])cc2)cc1OC.Cl
InChIInChI=1S/C31H39N3O7.ClH/c1-32(19-15-23-7-13-27(38-2)29(21-23)40-4)17-6-18-33(31(35)25-9-11-26(12-10-25)34(36)37)20-16-24-8-14-28(39-3)30(22-24)41-5;/h7-14,21-22H,6,15-20H2,1-5H3;1H
InChIKeyKUAJXWGSHNIWLT-UHFFFAOYSA-N
XLogP5.30
TPSA103.61 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds16
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500602.13
LogP ≤ 55.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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-(3,4-dimethoxyphenyl)-N-[3-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]propyl]-2-(4-nitrophenyl)acetamide;hydrochloride
CID 139720709
2-(3,4-dimethoxyphenyl)-N-methyl-N-[(4-nitrophenyl)methyl]ethanamine
CID 2842584
2-(3,4-dimethoxyphenyl)-N-methyl-N-[2-(4-nitrophenoxy)ethyl]ethanamine
CID 18789949
N-[3-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]-3-oxopropyl]-4-nitrobenzamide
CID 9468439
4-cyano-N-(3,4-dimethoxyphenyl)-N-[3-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]propyl]benzamide
CID 70065643
N-[3-(3,4-dimethoxy-N-methylanilino)propyl]-N-(3,4-dimethoxyphenyl)-4-nitrobenzamide
CID 100949271
N-[2-[2-(3,4-dimethoxyphenyl)ethyl-[(3-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-N-(2-methylpropyl)-4-nitrobenzamide
CID 3301127
N-[[3-(difluoromethoxy)-4-methoxyphenyl]methyl]-N-methyl-4-nitrobenzamide
CID 55612063
N-(3,4-diethoxyphenyl)-N-[3-[2-(3,4-diethoxyphenyl)ethyl-methylamino]propyl]-2-(4-nitrophenyl)acetamide
CID 139720700
N-[3-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]propyl]-4-methylbenzamide
CID 59969584
1-[2-(3,4-dimethoxyphenyl)ethyl]-1,2-dimethyl-3-[(4-nitrophenyl)methyl]guanidine
CID 111241855
N-(3,4-dimethoxyphenyl)-N-[3-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]propyl]pyridine-4-carboxamide
CID 70057809

Frequently Asked Questions

What is the IUPAC name of N-[2-(3,4-dimethoxyphenyl)ethyl]-N-[3-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]propyl]-4-nitrobenzamide;hydrochloride?
The IUPAC name of N-[2-(3,4-dimethoxyphenyl)ethyl]-N-[3-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]propyl]-4-nitrobenzamide;hydrochloride (CID 70063996) is N-[2-(3,4-dimethoxyphenyl)ethyl]-N-[3-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]propyl]-4-nitrobenzamide;hydrochloride.
What is the SMILES notation for N-[2-(3,4-dimethoxyphenyl)ethyl]-N-[3-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]propyl]-4-nitrobenzamide;hydrochloride?
The canonical SMILES for N-[2-(3,4-dimethoxyphenyl)ethyl]-N-[3-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]propyl]-4-nitrobenzamide;hydrochloride is COc1ccc(CCN(C)CCCN(CCc2ccc(OC)c(OC)c2)C(=O)c2ccc([N+](=O)[O-])cc2)cc1OC.Cl.
What is the InChIKey of N-[2-(3,4-dimethoxyphenyl)ethyl]-N-[3-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]propyl]-4-nitrobenzamide;hydrochloride?
The InChIKey is KUAJXWGSHNIWLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H39N3O7.ClH/c1-32(19-15-23-7-13-27(38-2)29(21-23)40-4)17-6-18-33(31(35)25-9-11-26(12-10-25)34(36)37)20-16-24-8-14-28(39-3)30(22-24)41-5;/h7-14,21-22H,6,15-20H2,1-5H3;1H.
What are the key properties of N-[2-(3,4-dimethoxyphenyl)ethyl]-N-[3-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]propyl]-4-nitrobenzamide;hydrochloride?
N-[2-(3,4-dimethoxyphenyl)ethyl]-N-[3-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]propyl]-4-nitrobenzamide;hydrochloride has a molecular weight of 602.13 g/mol, XLogP of 5.30, 16 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3,4-dimethoxyphenyl)ethyl]-N-[3-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]propyl]-4-nitrobenzamide;hydrochloride is sourced from PubChem (CID 70063996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).