N-[3-(3,4-dimethoxy-N-methylanilino)propyl]-N-(3,4-dimethoxyphenyl)-4-nitrobenzamide

C27H31N3O7 — CID 100949271

IUPACN-[3-(3,4-dimethoxy-N-methylanilino)propyl]-N-(3,4-dimethoxyphenyl)-4-nitrobenzamide
SMILESCOc1ccc(N(C)CCCN(C(=O)c2ccc([N+](=O)[O-])cc2)c2ccc(OC)c(OC)c2)cc1OC
InChIInChI=1S/C27H31N3O7/c1-28(21-11-13-23(34-2)25(17-21)36-4)15-6-16-29(22-12-14-24(35-3)26(18-22)37-5)27(31)19-7-9-20(10-8-19)30(32)33/h7-14,17-18H,6,15-16H2,1-5H3
InChIKeyCATMUINYHYZIPD-UHFFFAOYSA-N
MW509.56 g/mol
LogP4.80
Rot. Bonds12

About N-[3-(3,4-dimethoxy-N-methylanilino)propyl]-N-(3,4-dimethoxyphenyl)-4-nitrobenzamide

N-[3-(3,4-dimethoxy-N-methylanilino)propyl]-N-(3,4-dimethoxyphenyl)-4-nitrobenzamide (PubChem CID 100949271) has the molecular formula C27H31N3O7 and a molecular weight of 509.56 g/mol. Its IUPAC name is N-[3-(3,4-dimethoxy-N-methylanilino)propyl]-N-(3,4-dimethoxyphenyl)-4-nitrobenzamide.

Molecular Properties

Compound NameN-[3-(3,4-dimethoxy-N-methylanilino)propyl]-N-(3,4-dimethoxyphenyl)-4-nitrobenzamide
PubChem CID100949271
Molecular FormulaC27H31N3O7
Molecular Weight509.56 g/mol
Exact Mass509.22
IUPAC NameN-[3-(3,4-dimethoxy-N-methylanilino)propyl]-N-(3,4-dimethoxyphenyl)-4-nitrobenzamide
SMILESCOc1ccc(N(C)CCCN(C(=O)c2ccc([N+](=O)[O-])cc2)c2ccc(OC)c(OC)c2)cc1OC
InChIInChI=1S/C27H31N3O7/c1-28(21-11-13-23(34-2)25(17-21)36-4)15-6-16-29(22-12-14-24(35-3)26(18-22)37-5)27(31)19-7-9-20(10-8-19)30(32)33/h7-14,17-18H,6,15-16H2,1-5H3
InChIKeyCATMUINYHYZIPD-UHFFFAOYSA-N
XLogP4.80
TPSA103.61 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.56
LogP ≤ 54.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)propyl]-N-(3,4-dimethoxyphenyl)-4-nitrobenzamide
CID 67756280
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
4-cyano-N-(3,4-dimethoxyphenyl)-N-[3-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]propyl]benzamide
CID 70065643
4-[(3,4-dimethoxyphenyl)-(2-methoxyethyl)carbamoyl]benzoic acid
CID 119186551
3,4-dimethoxy-N-(4-nitrophenyl)-N-[(2-oxopyrrolidin-1-yl)methyl]benzamide
CID 4256667
methyl 4-[[4-[[4-[(4-nitrobenzoyl)-propylamino]benzoyl]-propylamino]benzoyl]-propylamino]benzoate
CID 132533382
N-(3,4-dimethoxyphenyl)-N-[3-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]propyl]pyridine-4-carboxamide
CID 70057809
N-(3,4-dimethoxyphenyl)-N-ethyl-4-hydroxybenzamide
CID 142915133
N-[(2-chloro-5-nitrophenyl)methyl]-3,4-dimethoxy-N-methylbenzamide
CID 51268613
N-[[3-(difluoromethoxy)-4-methoxyphenyl]methyl]-N-methyl-4-nitrobenzamide
CID 55612063
2-(3,4-dimethoxy-N-methylanilino)-4-nitrobenzoic acid
CID 44721649

Frequently Asked Questions

What is the IUPAC name of N-[3-(3,4-dimethoxy-N-methylanilino)propyl]-N-(3,4-dimethoxyphenyl)-4-nitrobenzamide?
The IUPAC name of N-[3-(3,4-dimethoxy-N-methylanilino)propyl]-N-(3,4-dimethoxyphenyl)-4-nitrobenzamide (CID 100949271) is N-[3-(3,4-dimethoxy-N-methylanilino)propyl]-N-(3,4-dimethoxyphenyl)-4-nitrobenzamide.
What is the SMILES notation for N-[3-(3,4-dimethoxy-N-methylanilino)propyl]-N-(3,4-dimethoxyphenyl)-4-nitrobenzamide?
The canonical SMILES for N-[3-(3,4-dimethoxy-N-methylanilino)propyl]-N-(3,4-dimethoxyphenyl)-4-nitrobenzamide is COc1ccc(N(C)CCCN(C(=O)c2ccc([N+](=O)[O-])cc2)c2ccc(OC)c(OC)c2)cc1OC.
What is the InChIKey of N-[3-(3,4-dimethoxy-N-methylanilino)propyl]-N-(3,4-dimethoxyphenyl)-4-nitrobenzamide?
The InChIKey is CATMUINYHYZIPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31N3O7/c1-28(21-11-13-23(34-2)25(17-21)36-4)15-6-16-29(22-12-14-24(35-3)26(18-22)37-5)27(31)19-7-9-20(10-8-19)30(32)33/h7-14,17-18H,6,15-16H2,1-5H3.
What are the key properties of N-[3-(3,4-dimethoxy-N-methylanilino)propyl]-N-(3,4-dimethoxyphenyl)-4-nitrobenzamide?
N-[3-(3,4-dimethoxy-N-methylanilino)propyl]-N-(3,4-dimethoxyphenyl)-4-nitrobenzamide has a molecular weight of 509.56 g/mol, XLogP of 4.80, 12 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(3,4-dimethoxy-N-methylanilino)propyl]-N-(3,4-dimethoxyphenyl)-4-nitrobenzamide is sourced from PubChem (CID 100949271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).