N-[4-[4-[(2,4-dimethoxyphenyl)methylamino]piperidin-1-yl]phenyl]-2,4-dimethylbenzamide

C29H35N3O3 — CID 42451584

IUPACN-[4-[4-[(2,4-dimethoxyphenyl)methylamino]piperidin-1-yl]phenyl]-2,4-dimethylbenzamide
SMILESCOc1ccc(CNC2CCN(c3ccc(NC(=O)c4ccc(C)cc4C)cc3)CC2)c(OC)c1
InChIInChI=1S/C29H35N3O3/c1-20-5-12-27(21(2)17-20)29(33)31-24-7-9-25(10-8-24)32-15-13-23(14-16-32)30-19-22-6-11-26(34-3)18-28(22)35-4/h5-12,17-18,23,30H,13-16,19H2,1-4H3,(H,31,33)
InChIKeyGDFGLZARIFLQHD-UHFFFAOYSA-N
MW473.62 g/mol
LogP5.33
Rot. Bonds8

About N-[4-[4-[(2,4-dimethoxyphenyl)methylamino]piperidin-1-yl]phenyl]-2,4-dimethylbenzamide

N-[4-[4-[(2,4-dimethoxyphenyl)methylamino]piperidin-1-yl]phenyl]-2,4-dimethylbenzamide (PubChem CID 42451584) has the molecular formula C29H35N3O3 and a molecular weight of 473.62 g/mol. Its IUPAC name is N-[4-[4-[(2,4-dimethoxyphenyl)methylamino]piperidin-1-yl]phenyl]-2,4-dimethylbenzamide.

Molecular Properties

Compound NameN-[4-[4-[(2,4-dimethoxyphenyl)methylamino]piperidin-1-yl]phenyl]-2,4-dimethylbenzamide
PubChem CID42451584
Molecular FormulaC29H35N3O3
Molecular Weight473.62 g/mol
Exact Mass473.27
IUPAC NameN-[4-[4-[(2,4-dimethoxyphenyl)methylamino]piperidin-1-yl]phenyl]-2,4-dimethylbenzamide
SMILESCOc1ccc(CNC2CCN(c3ccc(NC(=O)c4ccc(C)cc4C)cc3)CC2)c(OC)c1
InChIInChI=1S/C29H35N3O3/c1-20-5-12-27(21(2)17-20)29(33)31-24-7-9-25(10-8-24)32-15-13-23(14-16-32)30-19-22-6-11-26(34-3)18-28(22)35-4/h5-12,17-18,23,30H,13-16,19H2,1-4H3,(H,31,33)
InChIKeyGDFGLZARIFLQHD-UHFFFAOYSA-N
XLogP5.33
TPSA62.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.62
LogP ≤ 55.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

N-[4-[4-[(2,3-dimethoxyphenyl)methylamino]piperidin-1-yl]phenyl]-2,4-dimethylbenzamide
CID 26331342
2,4-dimethyl-N-[4-[4-(pyridin-2-ylmethylamino)piperidin-1-yl]phenyl]benzamide
CID 126462471
2,4-dimethyl-N-[4-[4-(oxolan-2-ylmethylamino)piperidin-1-yl]phenyl]benzamide
CID 118758657
N-[4-[4-[2-(furan-2-yl)ethylamino]piperidin-1-yl]phenyl]-2,4-dimethylbenzamide
CID 42277195
N-[4-(azepan-1-yl)phenyl]-2,4-dimethylbenzamide
CID 60593055
2-chloro-4-methyl-N-[4-(4-methylpiperidin-1-yl)phenyl]benzamide
CID 21229733
N-[4-(4-benzylpiperazin-1-yl)phenyl]-2,4-dimethoxybenzamide
CID 17336206
4-[4-[(2-methoxyphenyl)methylamino]piperidin-1-yl]benzoic acid
CID 166226852
N-[4-[4-[[(2S)-2,3-dihydroxypropyl]-methylamino]piperidin-1-yl]phenyl]-2,4-dimethylbenzamide
CID 26341946
2,4-dimethyl-N-[4-[3-(2-methylpyrrolidin-1-yl)pyrrolidin-1-yl]phenyl]benzamide
CID 59401862
N-[4-[4-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methylamino]piperidin-1-yl]phenyl]-4-methoxybenzamide
CID 42473094
2,4-dimethyl-N-[4-[4-[[(2S)-1-thiophen-3-ylpropan-2-yl]amino]piperidin-1-yl]phenyl]benzamide
CID 42246985

Frequently Asked Questions

What is the IUPAC name of N-[4-[4-[(2,4-dimethoxyphenyl)methylamino]piperidin-1-yl]phenyl]-2,4-dimethylbenzamide?
The IUPAC name of N-[4-[4-[(2,4-dimethoxyphenyl)methylamino]piperidin-1-yl]phenyl]-2,4-dimethylbenzamide (CID 42451584) is N-[4-[4-[(2,4-dimethoxyphenyl)methylamino]piperidin-1-yl]phenyl]-2,4-dimethylbenzamide.
What is the SMILES notation for N-[4-[4-[(2,4-dimethoxyphenyl)methylamino]piperidin-1-yl]phenyl]-2,4-dimethylbenzamide?
The canonical SMILES for N-[4-[4-[(2,4-dimethoxyphenyl)methylamino]piperidin-1-yl]phenyl]-2,4-dimethylbenzamide is COc1ccc(CNC2CCN(c3ccc(NC(=O)c4ccc(C)cc4C)cc3)CC2)c(OC)c1.
What is the InChIKey of N-[4-[4-[(2,4-dimethoxyphenyl)methylamino]piperidin-1-yl]phenyl]-2,4-dimethylbenzamide?
The InChIKey is GDFGLZARIFLQHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35N3O3/c1-20-5-12-27(21(2)17-20)29(33)31-24-7-9-25(10-8-24)32-15-13-23(14-16-32)30-19-22-6-11-26(34-3)18-28(22)35-4/h5-12,17-18,23,30H,13-16,19H2,1-4H3,(H,31,33).
What are the key properties of N-[4-[4-[(2,4-dimethoxyphenyl)methylamino]piperidin-1-yl]phenyl]-2,4-dimethylbenzamide?
N-[4-[4-[(2,4-dimethoxyphenyl)methylamino]piperidin-1-yl]phenyl]-2,4-dimethylbenzamide has a molecular weight of 473.62 g/mol, XLogP of 5.33, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-[(2,4-dimethoxyphenyl)methylamino]piperidin-1-yl]phenyl]-2,4-dimethylbenzamide is sourced from PubChem (CID 42451584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).