N-[4-[4-[(2,3-dimethoxyphenyl)methylamino]piperidin-1-yl]phenyl]-2,4-dimethylbenzamide

C29H35N3O3 — CID 26331342

IUPACN-[4-[4-[(2,3-dimethoxyphenyl)methylamino]piperidin-1-yl]phenyl]-2,4-dimethylbenzamide
SMILESCOc1cccc(CNC2CCN(c3ccc(NC(=O)c4ccc(C)cc4C)cc3)CC2)c1OC
InChIInChI=1S/C29H35N3O3/c1-20-8-13-26(21(2)18-20)29(33)31-24-9-11-25(12-10-24)32-16-14-23(15-17-32)30-19-22-6-5-7-27(34-3)28(22)35-4/h5-13,18,23,30H,14-17,19H2,1-4H3,(H,31,33)
InChIKeyQYZPDZIKZPIIBG-UHFFFAOYSA-N
MW473.62 g/mol
LogP5.33
Rot. Bonds8

About N-[4-[4-[(2,3-dimethoxyphenyl)methylamino]piperidin-1-yl]phenyl]-2,4-dimethylbenzamide

N-[4-[4-[(2,3-dimethoxyphenyl)methylamino]piperidin-1-yl]phenyl]-2,4-dimethylbenzamide (PubChem CID 26331342) has the molecular formula C29H35N3O3 and a molecular weight of 473.62 g/mol. Its IUPAC name is N-[4-[4-[(2,3-dimethoxyphenyl)methylamino]piperidin-1-yl]phenyl]-2,4-dimethylbenzamide.

Molecular Properties

Compound NameN-[4-[4-[(2,3-dimethoxyphenyl)methylamino]piperidin-1-yl]phenyl]-2,4-dimethylbenzamide
PubChem CID26331342
Molecular FormulaC29H35N3O3
Molecular Weight473.62 g/mol
Exact Mass473.27
IUPAC NameN-[4-[4-[(2,3-dimethoxyphenyl)methylamino]piperidin-1-yl]phenyl]-2,4-dimethylbenzamide
SMILESCOc1cccc(CNC2CCN(c3ccc(NC(=O)c4ccc(C)cc4C)cc3)CC2)c1OC
InChIInChI=1S/C29H35N3O3/c1-20-8-13-26(21(2)18-20)29(33)31-24-9-11-25(12-10-24)32-16-14-23(15-17-32)30-19-22-6-5-7-27(34-3)28(22)35-4/h5-13,18,23,30H,14-17,19H2,1-4H3,(H,31,33)
InChIKeyQYZPDZIKZPIIBG-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-[(2,4-dimethoxyphenyl)methylamino]piperidin-1-yl]phenyl]-2,4-dimethylbenzamide
CID 42451584
2,4-dimethyl-N-[4-[4-(pyridin-2-ylmethylamino)piperidin-1-yl]phenyl]benzamide
CID 126462471
[4-[4-[(2,3-dimethoxyphenyl)methylamino]piperidin-1-yl]phenyl]-(4-ethylpiperazin-1-yl)methanone
CID 42484509
2,4-dimethyl-N-[4-[4-(oxolan-2-ylmethylamino)piperidin-1-yl]phenyl]benzamide
CID 118758657
[4-[4-[(2,3-dimethoxyphenyl)methylamino]piperidin-1-yl]phenyl]-[(3R)-3-hydroxypiperidin-1-yl]methanone
CID 42436719
N-[4-[4-[2-(furan-2-yl)ethylamino]piperidin-1-yl]phenyl]-2,4-dimethylbenzamide
CID 42277195
4-[4-[(2-methoxyphenyl)methylamino]piperidin-1-yl]benzoic acid
CID 166226852
2,3,4-trimethoxy-N-[4-(4-methoxypiperidin-1-yl)phenyl]benzamide
CID 90595853
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
2,3-dimethoxy-N-(4-morpholin-4-ylphenyl)benzamide
CID 26269457
N-[(2,3-dimethoxyphenyl)methyl]-1-(4,6,7-trimethylquinazolin-2-yl)piperidin-4-amine
CID 126466428

Frequently Asked Questions

What is the IUPAC name of N-[4-[4-[(2,3-dimethoxyphenyl)methylamino]piperidin-1-yl]phenyl]-2,4-dimethylbenzamide?
The IUPAC name of N-[4-[4-[(2,3-dimethoxyphenyl)methylamino]piperidin-1-yl]phenyl]-2,4-dimethylbenzamide (CID 26331342) is N-[4-[4-[(2,3-dimethoxyphenyl)methylamino]piperidin-1-yl]phenyl]-2,4-dimethylbenzamide.
What is the SMILES notation for N-[4-[4-[(2,3-dimethoxyphenyl)methylamino]piperidin-1-yl]phenyl]-2,4-dimethylbenzamide?
The canonical SMILES for N-[4-[4-[(2,3-dimethoxyphenyl)methylamino]piperidin-1-yl]phenyl]-2,4-dimethylbenzamide is COc1cccc(CNC2CCN(c3ccc(NC(=O)c4ccc(C)cc4C)cc3)CC2)c1OC.
What is the InChIKey of N-[4-[4-[(2,3-dimethoxyphenyl)methylamino]piperidin-1-yl]phenyl]-2,4-dimethylbenzamide?
The InChIKey is QYZPDZIKZPIIBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35N3O3/c1-20-8-13-26(21(2)18-20)29(33)31-24-9-11-25(12-10-24)32-16-14-23(15-17-32)30-19-22-6-5-7-27(34-3)28(22)35-4/h5-13,18,23,30H,14-17,19H2,1-4H3,(H,31,33).
What are the key properties of N-[4-[4-[(2,3-dimethoxyphenyl)methylamino]piperidin-1-yl]phenyl]-2,4-dimethylbenzamide?
N-[4-[4-[(2,3-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-[(2,3-dimethoxyphenyl)methylamino]piperidin-1-yl]phenyl]-2,4-dimethylbenzamide is sourced from PubChem (CID 26331342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).