N-(3,4-diethoxyphenyl)-N-[3-[2-(3,4-diethoxyphenyl)ethyl-methylamino]propyl]-2-(4-nitrophenyl)acetamide

C34H45N3O7 — CID 139720700

IUPACN-(3,4-diethoxyphenyl)-N-[3-[2-(3,4-diethoxyphenyl)ethyl-methylamino]propyl]-2-(4-nitrophenyl)acetamide
SMILESCCOc1ccc(CCN(C)CCCN(C(=O)Cc2ccc([N+](=O)[O-])cc2)c2ccc(OCC)c(OCC)c2)cc1OCC
InChIInChI=1S/C34H45N3O7/c1-6-41-30-17-13-27(23-32(30)43-8-3)19-22-35(5)20-10-21-36(29-16-18-31(42-7-2)33(25-29)44-9-4)34(38)24-26-11-14-28(15-12-26)37(39)40/h11-18,23,25H,6-10,19-22,24H2,1-5H3
InChIKeyIIKHAGYLZOVHPY-UHFFFAOYSA-N
MW607.75 g/mol
LogP6.33
Rot. Bonds19

About N-(3,4-diethoxyphenyl)-N-[3-[2-(3,4-diethoxyphenyl)ethyl-methylamino]propyl]-2-(4-nitrophenyl)acetamide

N-(3,4-diethoxyphenyl)-N-[3-[2-(3,4-diethoxyphenyl)ethyl-methylamino]propyl]-2-(4-nitrophenyl)acetamide (PubChem CID 139720700) has the molecular formula C34H45N3O7 and a molecular weight of 607.75 g/mol. Its IUPAC name is N-(3,4-diethoxyphenyl)-N-[3-[2-(3,4-diethoxyphenyl)ethyl-methylamino]propyl]-2-(4-nitrophenyl)acetamide.

Molecular Properties

Compound NameN-(3,4-diethoxyphenyl)-N-[3-[2-(3,4-diethoxyphenyl)ethyl-methylamino]propyl]-2-(4-nitrophenyl)acetamide
PubChem CID139720700
Molecular FormulaC34H45N3O7
Molecular Weight607.75 g/mol
Exact Mass607.33
IUPAC NameN-(3,4-diethoxyphenyl)-N-[3-[2-(3,4-diethoxyphenyl)ethyl-methylamino]propyl]-2-(4-nitrophenyl)acetamide
SMILESCCOc1ccc(CCN(C)CCCN(C(=O)Cc2ccc([N+](=O)[O-])cc2)c2ccc(OCC)c(OCC)c2)cc1OCC
InChIInChI=1S/C34H45N3O7/c1-6-41-30-17-13-27(23-32(30)43-8-3)19-22-35(5)20-10-21-36(29-16-18-31(42-7-2)33(25-29)44-9-4)34(38)24-26-11-14-28(15-12-26)37(39)40/h11-18,23,25H,6-10,19-22,24H2,1-5H3
InChIKeyIIKHAGYLZOVHPY-UHFFFAOYSA-N
XLogP6.33
TPSA103.61 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds19
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500607.75
LogP ≤ 56.33
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
N-[2-(3,4-dimethoxyphenyl)ethyl]-N-[3-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]propyl]-4-nitrobenzamide;hydrochloride
CID 70063996
N-[3-(dimethylamino)propyl]-N-methyl-2-(4-nitrophenyl)acetamide
CID 69063860
2-(3,4-dimethoxyphenyl)-N-methyl-N-[(4-nitrophenyl)methyl]ethanamine
CID 2842584
N-(3,4-dimethoxyphenyl)-N-[3-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]propyl]pyridine-4-carboxamide
CID 70057809
N-[2-(3,4-diethoxyphenyl)ethyl]-3-(4-nitrophenyl)prop-2-enamide
CID 76858235
4-cyano-N-(3,4-dimethoxyphenyl)-N-[3-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]propyl]benzamide
CID 70065643
2-(3,4-dimethoxyphenyl)-N-methyl-N-[2-(4-nitrophenoxy)ethyl]ethanamine
CID 18789949
N-[3-(3,4-dimethoxy-N-methylanilino)propyl]-N-(3,4-dimethoxyphenyl)-4-nitrobenzamide
CID 100949271
1-[2-(3,4-diethoxyphenyl)ethyl]-2-methyl-3-[(4-nitrophenyl)methyl]guanidine;hydroiodide
CID 111246360
N-[2-(3,4-diethoxyphenyl)ethyl]-3-nitrobenzamide
CID 8781305
3-(3,4-diethoxyphenyl)-N-(2-methoxy-5-nitrophenyl)propanamide
CID 46764321

Frequently Asked Questions

What is the IUPAC name of N-(3,4-diethoxyphenyl)-N-[3-[2-(3,4-diethoxyphenyl)ethyl-methylamino]propyl]-2-(4-nitrophenyl)acetamide?
The IUPAC name of N-(3,4-diethoxyphenyl)-N-[3-[2-(3,4-diethoxyphenyl)ethyl-methylamino]propyl]-2-(4-nitrophenyl)acetamide (CID 139720700) is N-(3,4-diethoxyphenyl)-N-[3-[2-(3,4-diethoxyphenyl)ethyl-methylamino]propyl]-2-(4-nitrophenyl)acetamide.
What is the SMILES notation for N-(3,4-diethoxyphenyl)-N-[3-[2-(3,4-diethoxyphenyl)ethyl-methylamino]propyl]-2-(4-nitrophenyl)acetamide?
The canonical SMILES for N-(3,4-diethoxyphenyl)-N-[3-[2-(3,4-diethoxyphenyl)ethyl-methylamino]propyl]-2-(4-nitrophenyl)acetamide is CCOc1ccc(CCN(C)CCCN(C(=O)Cc2ccc([N+](=O)[O-])cc2)c2ccc(OCC)c(OCC)c2)cc1OCC.
What is the InChIKey of N-(3,4-diethoxyphenyl)-N-[3-[2-(3,4-diethoxyphenyl)ethyl-methylamino]propyl]-2-(4-nitrophenyl)acetamide?
The InChIKey is IIKHAGYLZOVHPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H45N3O7/c1-6-41-30-17-13-27(23-32(30)43-8-3)19-22-35(5)20-10-21-36(29-16-18-31(42-7-2)33(25-29)44-9-4)34(38)24-26-11-14-28(15-12-26)37(39)40/h11-18,23,25H,6-10,19-22,24H2,1-5H3.
What are the key properties of N-(3,4-diethoxyphenyl)-N-[3-[2-(3,4-diethoxyphenyl)ethyl-methylamino]propyl]-2-(4-nitrophenyl)acetamide?
N-(3,4-diethoxyphenyl)-N-[3-[2-(3,4-diethoxyphenyl)ethyl-methylamino]propyl]-2-(4-nitrophenyl)acetamide has a molecular weight of 607.75 g/mol, XLogP of 6.33, 19 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,4-diethoxyphenyl)-N-[3-[2-(3,4-diethoxyphenyl)ethyl-methylamino]propyl]-2-(4-nitrophenyl)acetamide is sourced from PubChem (CID 139720700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).