N-[[3-[[4-[(dimethylamino)methyl]phenyl]carbamoyl]phenyl]methyl]-3,4,5-trimethoxybenzamide

C27H31N3O5 — CID 25054826

IUPACN-[[3-[[4-[(dimethylamino)methyl]phenyl]carbamoyl]phenyl]methyl]-3,4,5-trimethoxybenzamide
SMILESCOc1cc(C(=O)NCc2cccc(C(=O)Nc3ccc(CN(C)C)cc3)c2)cc(OC)c1OC
InChIInChI=1S/C27H31N3O5/c1-30(2)17-18-9-11-22(12-10-18)29-27(32)20-8-6-7-19(13-20)16-28-26(31)21-14-23(33-3)25(35-5)24(15-21)34-4/h6-15H,16-17H2,1-5H3,(H,28,31)(H,29,32)
InChIKeyONERQDONRMNOLJ-UHFFFAOYSA-N
MW477.56 g/mol
LogP3.96
Rot. Bonds10

About N-[[3-[[4-[(dimethylamino)methyl]phenyl]carbamoyl]phenyl]methyl]-3,4,5-trimethoxybenzamide

N-[[3-[[4-[(dimethylamino)methyl]phenyl]carbamoyl]phenyl]methyl]-3,4,5-trimethoxybenzamide (PubChem CID 25054826) has the molecular formula C27H31N3O5 and a molecular weight of 477.56 g/mol. Its IUPAC name is N-[[3-[[4-[(dimethylamino)methyl]phenyl]carbamoyl]phenyl]methyl]-3,4,5-trimethoxybenzamide.

Molecular Properties

Compound NameN-[[3-[[4-[(dimethylamino)methyl]phenyl]carbamoyl]phenyl]methyl]-3,4,5-trimethoxybenzamide
PubChem CID25054826
Molecular FormulaC27H31N3O5
Molecular Weight477.56 g/mol
Exact Mass477.23
IUPAC NameN-[[3-[[4-[(dimethylamino)methyl]phenyl]carbamoyl]phenyl]methyl]-3,4,5-trimethoxybenzamide
SMILESCOc1cc(C(=O)NCc2cccc(C(=O)Nc3ccc(CN(C)C)cc3)c2)cc(OC)c1OC
InChIInChI=1S/C27H31N3O5/c1-30(2)17-18-9-11-22(12-10-18)29-27(32)20-8-6-7-19(13-20)16-28-26(31)21-14-23(33-3)25(35-5)24(15-21)34-4/h6-15H,16-17H2,1-5H3,(H,28,31)(H,29,32)
InChIKeyONERQDONRMNOLJ-UHFFFAOYSA-N
XLogP3.96
TPSA89.13 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.56
LogP ≤ 53.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-[[3-[[4-[(dimethylamino)methyl]phenyl]carbamoyl]phenyl]methyl]-4-methoxy-3-methylbenzamide
CID 25054568
3,4-dichloro-N-[[3-[[4-[(dimethylamino)methyl]phenyl]carbamoyl]phenyl]methyl]benzamide
CID 25054825
tert-butyl N-[[3-[[4-[(dimethylamino)methyl]phenyl]carbamoyl]phenyl]methyl]carbamate
CID 44817757
N-[(3-chlorophenyl)methyl]-3,4,5-trimethoxybenzamide
CID 2681202
3-bromo-N-[[4-[(dimethylamino)methyl]phenyl]methyl]-4-ethoxy-5-methoxybenzamide
CID 31449455
N-[[4-[(2-cyanoacetyl)amino]phenyl]methyl]-3,4,5-trimethoxybenzamide
CID 108923065
N-(4-aminophenyl)-3-[(dimethylamino)methyl]benzamide
CID 84613744
3-[(dimethylamino)methyl]-N-[(4-ethylphenyl)methyl]benzamide
CID 119041971
3-(methylsulfanylmethyl)-N-[(3,4,5-trimethoxyphenyl)methyl]benzamide
CID 9483484
3-[(dimethylamino)methyl]-N-[6-(2-methoxyphenoxy)-3-pyridinyl]benzamide
CID 131946490
N-[[4-[(dimethylamino)methyl]phenyl]methyl]-3-[(4-methoxyphenyl)sulfamoyl]benzamide
CID 17486112
N-[(4-acetamidophenyl)methyl]-3-chloro-4,5-dimethoxybenzamide
CID 46519975

Frequently Asked Questions

What is the IUPAC name of N-[[3-[[4-[(dimethylamino)methyl]phenyl]carbamoyl]phenyl]methyl]-3,4,5-trimethoxybenzamide?
The IUPAC name of N-[[3-[[4-[(dimethylamino)methyl]phenyl]carbamoyl]phenyl]methyl]-3,4,5-trimethoxybenzamide (CID 25054826) is N-[[3-[[4-[(dimethylamino)methyl]phenyl]carbamoyl]phenyl]methyl]-3,4,5-trimethoxybenzamide.
What is the SMILES notation for N-[[3-[[4-[(dimethylamino)methyl]phenyl]carbamoyl]phenyl]methyl]-3,4,5-trimethoxybenzamide?
The canonical SMILES for N-[[3-[[4-[(dimethylamino)methyl]phenyl]carbamoyl]phenyl]methyl]-3,4,5-trimethoxybenzamide is COc1cc(C(=O)NCc2cccc(C(=O)Nc3ccc(CN(C)C)cc3)c2)cc(OC)c1OC.
What is the InChIKey of N-[[3-[[4-[(dimethylamino)methyl]phenyl]carbamoyl]phenyl]methyl]-3,4,5-trimethoxybenzamide?
The InChIKey is ONERQDONRMNOLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31N3O5/c1-30(2)17-18-9-11-22(12-10-18)29-27(32)20-8-6-7-19(13-20)16-28-26(31)21-14-23(33-3)25(35-5)24(15-21)34-4/h6-15H,16-17H2,1-5H3,(H,28,31)(H,29,32).
What are the key properties of N-[[3-[[4-[(dimethylamino)methyl]phenyl]carbamoyl]phenyl]methyl]-3,4,5-trimethoxybenzamide?
N-[[3-[[4-[(dimethylamino)methyl]phenyl]carbamoyl]phenyl]methyl]-3,4,5-trimethoxybenzamide has a molecular weight of 477.56 g/mol, XLogP of 3.96, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-[[4-[(dimethylamino)methyl]phenyl]carbamoyl]phenyl]methyl]-3,4,5-trimethoxybenzamide is sourced from PubChem (CID 25054826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).