N-[(2,4-dimethoxyphenyl)methyl]-3-[1-(3-ethynylbenzoyl)piperidin-3-yl]propanamide

C26H30N2O4 — CID 45188774

IUPACN-[(2,4-dimethoxyphenyl)methyl]-3-[1-(3-ethynylbenzoyl)piperidin-3-yl]propanamide
SMILESC#Cc1cccc(C(=O)N2CCCC(CCC(=O)NCc3ccc(OC)cc3OC)C2)c1
InChIInChI=1S/C26H30N2O4/c1-4-19-7-5-9-21(15-19)26(30)28-14-6-8-20(18-28)10-13-25(29)27-17-22-11-12-23(31-2)16-24(22)32-3/h1,5,7,9,11-12,15-16,20H,6,8,10,13-14,17-18H2,2-3H3,(H,27,29)
InChIKeyYWECBUPOHBPUSE-UHFFFAOYSA-N
MW434.54 g/mol
LogP3.63
Rot. Bonds8

About N-[(2,4-dimethoxyphenyl)methyl]-3-[1-(3-ethynylbenzoyl)piperidin-3-yl]propanamide

N-[(2,4-dimethoxyphenyl)methyl]-3-[1-(3-ethynylbenzoyl)piperidin-3-yl]propanamide (PubChem CID 45188774) has the molecular formula C26H30N2O4 and a molecular weight of 434.54 g/mol. Its IUPAC name is N-[(2,4-dimethoxyphenyl)methyl]-3-[1-(3-ethynylbenzoyl)piperidin-3-yl]propanamide.

Molecular Properties

Compound NameN-[(2,4-dimethoxyphenyl)methyl]-3-[1-(3-ethynylbenzoyl)piperidin-3-yl]propanamide
PubChem CID45188774
Molecular FormulaC26H30N2O4
Molecular Weight434.54 g/mol
Exact Mass434.22
IUPAC NameN-[(2,4-dimethoxyphenyl)methyl]-3-[1-(3-ethynylbenzoyl)piperidin-3-yl]propanamide
SMILESC#Cc1cccc(C(=O)N2CCCC(CCC(=O)NCc3ccc(OC)cc3OC)C2)c1
InChIInChI=1S/C26H30N2O4/c1-4-19-7-5-9-21(15-19)26(30)28-14-6-8-20(18-28)10-13-25(29)27-17-22-11-12-23(31-2)16-24(22)32-3/h1,5,7,9,11-12,15-16,20H,6,8,10,13-14,17-18H2,2-3H3,(H,27,29)
InChIKeyYWECBUPOHBPUSE-UHFFFAOYSA-N
XLogP3.63
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.54
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

N-[(2,4-dimethoxyphenyl)methyl]-3-[1-(2-hydroxyacetyl)piperidin-3-yl]propanamide
CID 72920063
N-[(2,4-dimethoxyphenyl)methyl]-3-(1-propanoylpiperidin-3-yl)propanamide
CID 72893356
3-[3-[(2,4-dimethoxyphenyl)methylamino]-3-oxopropyl]-N,N-dimethylpiperidine-1-carboxamide
CID 72864498
N-[(2,4-dimethoxyphenyl)methyl]-3-[1-(6-methyl-2,3-dihydro-1,4-dioxine-5-carbonyl)piperidin-3-yl]propanamide
CID 45204302
N-[(2,4-dimethoxyphenyl)methyl]-3-[(3R)-1-(5-methyl-1H-pyrazole-3-carbonyl)piperidin-3-yl]propanamide
CID 42289354
N-[(2,4-dimethoxyphenyl)methyl]-3-(1-ethylsulfonylpiperidin-3-yl)propanamide
CID 72871700
N-[(2,4-dimethoxyphenyl)methyl]-3-[(3S)-1-[(2-hydroxy-5-methoxyphenyl)methyl]piperidin-3-yl]propanamide
CID 26326111
N-[(2,4-dimethoxyphenyl)methyl]-3-[1-[(2-hydroxyphenyl)methyl]piperidin-3-yl]propanamide
CID 45211158
N-[(2,4-dimethoxyphenyl)methyl]-3-[(3R)-1-[(4-methoxyphenyl)methyl]piperidin-3-yl]propanamide
CID 25302311
3-[1-[(3-chlorophenyl)methyl]piperidin-3-yl]-N-[(2,4-dimethoxyphenyl)methyl]propanamide
CID 45211190
N-[(2,4-dimethoxyphenyl)methyl]-3-[(3R)-1-[(2-fluoro-5-methoxyphenyl)methyl]piperidin-3-yl]propanamide
CID 42343520
3-[(3R)-1-[(2-chloro-6-fluorophenyl)methyl]piperidin-3-yl]-N-[(2,4-dimethoxyphenyl)methyl]propanamide
CID 42361420

Frequently Asked Questions

What is the IUPAC name of N-[(2,4-dimethoxyphenyl)methyl]-3-[1-(3-ethynylbenzoyl)piperidin-3-yl]propanamide?
The IUPAC name of N-[(2,4-dimethoxyphenyl)methyl]-3-[1-(3-ethynylbenzoyl)piperidin-3-yl]propanamide (CID 45188774) is N-[(2,4-dimethoxyphenyl)methyl]-3-[1-(3-ethynylbenzoyl)piperidin-3-yl]propanamide.
What is the SMILES notation for N-[(2,4-dimethoxyphenyl)methyl]-3-[1-(3-ethynylbenzoyl)piperidin-3-yl]propanamide?
The canonical SMILES for N-[(2,4-dimethoxyphenyl)methyl]-3-[1-(3-ethynylbenzoyl)piperidin-3-yl]propanamide is C#Cc1cccc(C(=O)N2CCCC(CCC(=O)NCc3ccc(OC)cc3OC)C2)c1.
What is the InChIKey of N-[(2,4-dimethoxyphenyl)methyl]-3-[1-(3-ethynylbenzoyl)piperidin-3-yl]propanamide?
The InChIKey is YWECBUPOHBPUSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N2O4/c1-4-19-7-5-9-21(15-19)26(30)28-14-6-8-20(18-28)10-13-25(29)27-17-22-11-12-23(31-2)16-24(22)32-3/h1,5,7,9,11-12,15-16,20H,6,8,10,13-14,17-18H2,2-3H3,(H,27,29).
What are the key properties of N-[(2,4-dimethoxyphenyl)methyl]-3-[1-(3-ethynylbenzoyl)piperidin-3-yl]propanamide?
N-[(2,4-dimethoxyphenyl)methyl]-3-[1-(3-ethynylbenzoyl)piperidin-3-yl]propanamide has a molecular weight of 434.54 g/mol, XLogP of 3.63, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2,4-dimethoxyphenyl)methyl]-3-[1-(3-ethynylbenzoyl)piperidin-3-yl]propanamide is sourced from PubChem (CID 45188774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).