3-chloro-N-[[3-[[4-[(dimethylamino)methyl]phenyl]carbamoyl]phenyl]methyl]-4-methoxybenzamide

C25H26ClN3O3 — CID 25054307

IUPAC3-chloro-N-[[3-[[4-[(dimethylamino)methyl]phenyl]carbamoyl]phenyl]methyl]-4-methoxybenzamide
SMILESCOc1ccc(C(=O)NCc2cccc(C(=O)Nc3ccc(CN(C)C)cc3)c2)cc1Cl
InChIInChI=1S/C25H26ClN3O3/c1-29(2)16-17-7-10-21(11-8-17)28-25(31)19-6-4-5-18(13-19)15-27-24(30)20-9-12-23(32-3)22(26)14-20/h4-14H,15-16H2,1-3H3,(H,27,30)(H,28,31)
InChIKeyVYLVEERKOLDJOU-UHFFFAOYSA-N
MW451.95 g/mol
LogP4.59
Rot. Bonds8

About 3-chloro-N-[[3-[[4-[(dimethylamino)methyl]phenyl]carbamoyl]phenyl]methyl]-4-methoxybenzamide

3-chloro-N-[[3-[[4-[(dimethylamino)methyl]phenyl]carbamoyl]phenyl]methyl]-4-methoxybenzamide (PubChem CID 25054307) has the molecular formula C25H26ClN3O3 and a molecular weight of 451.95 g/mol. Its IUPAC name is 3-chloro-N-[[3-[[4-[(dimethylamino)methyl]phenyl]carbamoyl]phenyl]methyl]-4-methoxybenzamide.

Molecular Properties

Compound Name3-chloro-N-[[3-[[4-[(dimethylamino)methyl]phenyl]carbamoyl]phenyl]methyl]-4-methoxybenzamide
PubChem CID25054307
Molecular FormulaC25H26ClN3O3
Molecular Weight451.95 g/mol
Exact Mass451.17
IUPAC Name3-chloro-N-[[3-[[4-[(dimethylamino)methyl]phenyl]carbamoyl]phenyl]methyl]-4-methoxybenzamide
SMILESCOc1ccc(C(=O)NCc2cccc(C(=O)Nc3ccc(CN(C)C)cc3)c2)cc1Cl
InChIInChI=1S/C25H26ClN3O3/c1-29(2)16-17-7-10-21(11-8-17)28-25(31)19-6-4-5-18(13-19)15-27-24(30)20-9-12-23(32-3)22(26)14-20/h4-14H,15-16H2,1-3H3,(H,27,30)(H,28,31)
InChIKeyVYLVEERKOLDJOU-UHFFFAOYSA-N
XLogP4.59
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.95
LogP ≤ 54.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

Methanone, (4-(3-chlorophenyl)-1-piperazinyl)(4-methoxyphenyl)-
CID 585383
4-(2-Aminoethoxy)-3,5-dichloro-N-[3-(1-methylethoxy)phenyl]benzamide
CID 23653530
(2S)-3-(3-chlorophenyl)-N-{2-[(4-methoxyphenyl)amino]ethyl}-2-[(3-methylphenyl)formamido]propanamide
CID 23648318
4-methoxy-N-[4-(piperidin-1-ylmethyl)phenyl]benzamide
CID 952362
N-(3-chloro-4-methoxyphenyl)-4-(2-oxopyrrolidin-1-yl)benzamide
CID 2540178
N-[3-(4-Dimethylaminomethyl-phenylcarbamoyl)-benzyl]-4-methoxy-3-trifluoromethyl-benzamide
CID 25054309
N-[3-(4-Dimethylaminomethyl-phenylcarbamoyl)-benzyl]-4-methoxy-3-methyl-benzamide
CID 25054568
3-(3-chlorophenyl)-4-methoxy-N-[4-[4-(1-methylpiperidin-4-yl)oxyphenyl]phenyl]benzamide
CID 118063089
3-chloro-4-methoxy-N-(2-phenylphenyl)benzamide
CID 891576
4-chloro-3-[(4-methoxybenzoyl)amino]-N-(2-phenylethyl)benzamide
CID 1228500
N-2-biphenylyl-3-chloro-4-ethoxybenzamide
CID 1297226
4-methoxy-N-(4-{[(2-phenylethyl)amino]carbonyl}phenyl)benzamide
CID 1300135

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[[3-[[4-[(dimethylamino)methyl]phenyl]carbamoyl]phenyl]methyl]-4-methoxybenzamide?
The IUPAC name of 3-chloro-N-[[3-[[4-[(dimethylamino)methyl]phenyl]carbamoyl]phenyl]methyl]-4-methoxybenzamide (CID 25054307) is 3-chloro-N-[[3-[[4-[(dimethylamino)methyl]phenyl]carbamoyl]phenyl]methyl]-4-methoxybenzamide.
What is the SMILES notation for 3-chloro-N-[[3-[[4-[(dimethylamino)methyl]phenyl]carbamoyl]phenyl]methyl]-4-methoxybenzamide?
The canonical SMILES for 3-chloro-N-[[3-[[4-[(dimethylamino)methyl]phenyl]carbamoyl]phenyl]methyl]-4-methoxybenzamide is COc1ccc(C(=O)NCc2cccc(C(=O)Nc3ccc(CN(C)C)cc3)c2)cc1Cl.
What is the InChIKey of 3-chloro-N-[[3-[[4-[(dimethylamino)methyl]phenyl]carbamoyl]phenyl]methyl]-4-methoxybenzamide?
The InChIKey is VYLVEERKOLDJOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26ClN3O3/c1-29(2)16-17-7-10-21(11-8-17)28-25(31)19-6-4-5-18(13-19)15-27-24(30)20-9-12-23(32-3)22(26)14-20/h4-14H,15-16H2,1-3H3,(H,27,30)(H,28,31).
What are the key properties of 3-chloro-N-[[3-[[4-[(dimethylamino)methyl]phenyl]carbamoyl]phenyl]methyl]-4-methoxybenzamide?
3-chloro-N-[[3-[[4-[(dimethylamino)methyl]phenyl]carbamoyl]phenyl]methyl]-4-methoxybenzamide has a molecular weight of 451.95 g/mol, XLogP of 4.59, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[[3-[[4-[(dimethylamino)methyl]phenyl]carbamoyl]phenyl]methyl]-4-methoxybenzamide is sourced from PubChem (CID 25054307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).