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

C26H29N3O4 — CID 25054032

IUPACN-[[3-[[4-[(dimethylamino)methyl]phenyl]carbamoyl]phenyl]methyl]-3,4-dimethoxybenzamide
SMILESCOc1ccc(C(=O)NCc2cccc(C(=O)Nc3ccc(CN(C)C)cc3)c2)cc1OC
InChIInChI=1S/C26H29N3O4/c1-29(2)17-18-8-11-22(12-9-18)28-26(31)20-7-5-6-19(14-20)16-27-25(30)21-10-13-23(32-3)24(15-21)33-4/h5-15H,16-17H2,1-4H3,(H,27,30)(H,28,31)
InChIKeyMMRPIWYTUYGTFQ-UHFFFAOYSA-N
MW447.54 g/mol
LogP3.95
Rot. Bonds9

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

N-[[3-[[4-[(dimethylamino)methyl]phenyl]carbamoyl]phenyl]methyl]-3,4-dimethoxybenzamide (PubChem CID 25054032) has the molecular formula C26H29N3O4 and a molecular weight of 447.54 g/mol. Its IUPAC name is N-[[3-[[4-[(dimethylamino)methyl]phenyl]carbamoyl]phenyl]methyl]-3,4-dimethoxybenzamide.

Molecular Properties

Compound NameN-[[3-[[4-[(dimethylamino)methyl]phenyl]carbamoyl]phenyl]methyl]-3,4-dimethoxybenzamide
PubChem CID25054032
Molecular FormulaC26H29N3O4
Molecular Weight447.54 g/mol
Exact Mass447.22
IUPAC NameN-[[3-[[4-[(dimethylamino)methyl]phenyl]carbamoyl]phenyl]methyl]-3,4-dimethoxybenzamide
SMILESCOc1ccc(C(=O)NCc2cccc(C(=O)Nc3ccc(CN(C)C)cc3)c2)cc1OC
InChIInChI=1S/C26H29N3O4/c1-29(2)17-18-8-11-22(12-9-18)28-26(31)20-7-5-6-19(14-20)16-27-25(30)21-10-13-23(32-3)24(15-21)33-4/h5-15H,16-17H2,1-4H3,(H,27,30)(H,28,31)
InChIKeyMMRPIWYTUYGTFQ-UHFFFAOYSA-N
XLogP3.95
TPSA79.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.54
LogP ≤ 53.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

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3-[(Z)-[(5Z)-5-benzylidene-4-methyl-3,6-dioxopiperazin-2-ylidene]methyl]-N-[4-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]phenyl]benzamide
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3,4,5-Trimethoxybenzanilide
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N-[4-(diethylamino)phenyl]-1,3-benzodioxole-5-carboxamide
CID 844944
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CID 2171051

Frequently Asked Questions

What is the IUPAC name of N-[[3-[[4-[(dimethylamino)methyl]phenyl]carbamoyl]phenyl]methyl]-3,4-dimethoxybenzamide?
The IUPAC name of N-[[3-[[4-[(dimethylamino)methyl]phenyl]carbamoyl]phenyl]methyl]-3,4-dimethoxybenzamide (CID 25054032) is N-[[3-[[4-[(dimethylamino)methyl]phenyl]carbamoyl]phenyl]methyl]-3,4-dimethoxybenzamide.
What is the SMILES notation for N-[[3-[[4-[(dimethylamino)methyl]phenyl]carbamoyl]phenyl]methyl]-3,4-dimethoxybenzamide?
The canonical SMILES for N-[[3-[[4-[(dimethylamino)methyl]phenyl]carbamoyl]phenyl]methyl]-3,4-dimethoxybenzamide is COc1ccc(C(=O)NCc2cccc(C(=O)Nc3ccc(CN(C)C)cc3)c2)cc1OC.
What is the InChIKey of N-[[3-[[4-[(dimethylamino)methyl]phenyl]carbamoyl]phenyl]methyl]-3,4-dimethoxybenzamide?
The InChIKey is MMRPIWYTUYGTFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29N3O4/c1-29(2)17-18-8-11-22(12-9-18)28-26(31)20-7-5-6-19(14-20)16-27-25(30)21-10-13-23(32-3)24(15-21)33-4/h5-15H,16-17H2,1-4H3,(H,27,30)(H,28,31).
What are the key properties of N-[[3-[[4-[(dimethylamino)methyl]phenyl]carbamoyl]phenyl]methyl]-3,4-dimethoxybenzamide?
N-[[3-[[4-[(dimethylamino)methyl]phenyl]carbamoyl]phenyl]methyl]-3,4-dimethoxybenzamide has a molecular weight of 447.54 g/mol, XLogP of 3.95, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-[[4-[(dimethylamino)methyl]phenyl]carbamoyl]phenyl]methyl]-3,4-dimethoxybenzamide is sourced from PubChem (CID 25054032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).