1-[3-[4-[(4,5-dimethoxy-2-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)methyl]phenyl]propanoyl]-N,N-diethylpiperidine-3-carboxamide

C29H38N2O6 — CID 20633282

IUPAC1-[3-[4-[(4,5-dimethoxy-2-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)methyl]phenyl]propanoyl]-N,N-diethylpiperidine-3-carboxamide
SMILESCCN(CC)C(=O)C1CCCN(C(=O)CCc2ccc(CC3=C(C)C(=O)C(OC)=C(OC)C3=O)cc2)C1
InChIInChI=1S/C29H38N2O6/c1-6-30(7-2)29(35)22-9-8-16-31(18-22)24(32)15-14-20-10-12-21(13-11-20)17-23-19(3)25(33)27(36-4)28(37-5)26(23)34/h10-13,22H,6-9,14-18H2,1-5H3
InChIKeyAMUBHPDYTFBVSO-UHFFFAOYSA-N
MW510.63 g/mol
LogP3.24
Rot. Bonds10

About 1-[3-[4-[(4,5-dimethoxy-2-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)methyl]phenyl]propanoyl]-N,N-diethylpiperidine-3-carboxamide

1-[3-[4-[(4,5-dimethoxy-2-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)methyl]phenyl]propanoyl]-N,N-diethylpiperidine-3-carboxamide (PubChem CID 20633282) has the molecular formula C29H38N2O6 and a molecular weight of 510.63 g/mol. Its IUPAC name is 1-[3-[4-[(4,5-dimethoxy-2-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)methyl]phenyl]propanoyl]-N,N-diethylpiperidine-3-carboxamide.

Molecular Properties

Compound Name1-[3-[4-[(4,5-dimethoxy-2-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)methyl]phenyl]propanoyl]-N,N-diethylpiperidine-3-carboxamide
PubChem CID20633282
Molecular FormulaC29H38N2O6
Molecular Weight510.63 g/mol
Exact Mass510.27
IUPAC Name1-[3-[4-[(4,5-dimethoxy-2-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)methyl]phenyl]propanoyl]-N,N-diethylpiperidine-3-carboxamide
SMILESCCN(CC)C(=O)C1CCCN(C(=O)CCc2ccc(CC3=C(C)C(=O)C(OC)=C(OC)C3=O)cc2)C1
InChIInChI=1S/C29H38N2O6/c1-6-30(7-2)29(35)22-9-8-16-31(18-22)24(32)15-14-20-10-12-21(13-11-20)17-23-19(3)25(33)27(36-4)28(37-5)26(23)34/h10-13,22H,6-9,14-18H2,1-5H3
InChIKeyAMUBHPDYTFBVSO-UHFFFAOYSA-N
XLogP3.24
TPSA93.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.63
LogP ≤ 53.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'chinone_1', 'substructure': 'N/A'}

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Related Compounds

2-[4-[(4,5-dimethoxy-2-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)methyl]phenyl]acetic acid;2,3-dimethoxy-5-methyl-6-[[4-(2-oxo-2-piperidin-1-ylethyl)phenyl]methyl]cyclohexa-2,5-diene-1,4-dione
CID 158906697
2-[[4-[3-(4-hydroxy-4-phenylpiperidin-1-yl)-3-oxopropyl]phenyl]methyl]-5,6-dimethoxy-3-methylcyclohexa-2,5-diene-1,4-dione
CID 22325285
(3S)-N,N-diethyl-1-[2-(4-fluorophenyl)acetyl]piperidine-3-carboxamide
CID 94028091
methyl 1-[3-(4-methylphenyl)propanoyl]piperidine-3-carboxylate
CID 78919193
(3R)-1-[3-(4-ethoxyphenyl)propanoyl]piperidine-3-carboxylic acid
CID 124576550
(3R)-1-[3-(4-methylphenyl)propanoyl]piperidine-3-carboxylic acid
CID 81118292
ethyl (3S)-1-[3-(3,4-dimethoxyphenyl)propanoyl]piperidine-3-carboxylate
CID 94014542
(3S)-N-methyl-1-(3-phenylpropanoyl)piperidine-3-carboxamide
CID 154967020
3-(4-methoxyphenyl)-1-[3-(methylamino)piperidin-1-yl]propan-1-one
CID 62535020
methyl 4-[3-[(3S)-3-(ethylcarbamoyl)piperidin-1-yl]-3-oxopropyl]benzoate
CID 95235975
(3R)-N-(cyclopropylmethyl)-1-[3-(4-methoxyphenyl)propanoyl]piperidine-3-carboxamide
CID 94202656
(3S)-1-N-[4-[[(3S)-3-(diethylcarbamoyl)piperidine-1-carbonyl]amino]phenyl]-3-N,3-N-diethylpiperidine-1,3-dicarboxamide
CID 40620948

Frequently Asked Questions

What is the IUPAC name of 1-[3-[4-[(4,5-dimethoxy-2-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)methyl]phenyl]propanoyl]-N,N-diethylpiperidine-3-carboxamide?
The IUPAC name of 1-[3-[4-[(4,5-dimethoxy-2-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)methyl]phenyl]propanoyl]-N,N-diethylpiperidine-3-carboxamide (CID 20633282) is 1-[3-[4-[(4,5-dimethoxy-2-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)methyl]phenyl]propanoyl]-N,N-diethylpiperidine-3-carboxamide.
What is the SMILES notation for 1-[3-[4-[(4,5-dimethoxy-2-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)methyl]phenyl]propanoyl]-N,N-diethylpiperidine-3-carboxamide?
The canonical SMILES for 1-[3-[4-[(4,5-dimethoxy-2-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)methyl]phenyl]propanoyl]-N,N-diethylpiperidine-3-carboxamide is CCN(CC)C(=O)C1CCCN(C(=O)CCc2ccc(CC3=C(C)C(=O)C(OC)=C(OC)C3=O)cc2)C1.
What is the InChIKey of 1-[3-[4-[(4,5-dimethoxy-2-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)methyl]phenyl]propanoyl]-N,N-diethylpiperidine-3-carboxamide?
The InChIKey is AMUBHPDYTFBVSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H38N2O6/c1-6-30(7-2)29(35)22-9-8-16-31(18-22)24(32)15-14-20-10-12-21(13-11-20)17-23-19(3)25(33)27(36-4)28(37-5)26(23)34/h10-13,22H,6-9,14-18H2,1-5H3.
What are the key properties of 1-[3-[4-[(4,5-dimethoxy-2-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)methyl]phenyl]propanoyl]-N,N-diethylpiperidine-3-carboxamide?
1-[3-[4-[(4,5-dimethoxy-2-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)methyl]phenyl]propanoyl]-N,N-diethylpiperidine-3-carboxamide has a molecular weight of 510.63 g/mol, XLogP of 3.24, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[4-[(4,5-dimethoxy-2-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)methyl]phenyl]propanoyl]-N,N-diethylpiperidine-3-carboxamide is sourced from PubChem (CID 20633282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).