4-tert-butyl-N-[1-[3-(3,4-dimethyl-2-oxochromen-7-yl)oxypropyl]piperidin-4-yl]benzamide

C30H38N2O4 — CID 20539723

IUPAC4-tert-butyl-N-[1-[3-(3,4-dimethyl-2-oxochromen-7-yl)oxypropyl]piperidin-4-yl]benzamide
SMILESCc1c(C)c2ccc(OCCCN3CCC(NC(=O)c4ccc(C(C)(C)C)cc4)CC3)cc2oc1=O
InChIInChI=1S/C30H38N2O4/c1-20-21(2)29(34)36-27-19-25(11-12-26(20)27)35-18-6-15-32-16-13-24(14-17-32)31-28(33)22-7-9-23(10-8-22)30(3,4)5/h7-12,19,24H,6,13-18H2,1-5H3,(H,31,33)
InChIKeyAJGNXHSXAFBIHB-UHFFFAOYSA-N
MW490.64 g/mol
LogP5.37
Rot. Bonds7

About 4-tert-butyl-N-[1-[3-(3,4-dimethyl-2-oxochromen-7-yl)oxypropyl]piperidin-4-yl]benzamide

4-tert-butyl-N-[1-[3-(3,4-dimethyl-2-oxochromen-7-yl)oxypropyl]piperidin-4-yl]benzamide (PubChem CID 20539723) has the molecular formula C30H38N2O4 and a molecular weight of 490.64 g/mol. Its IUPAC name is 4-tert-butyl-N-[1-[3-(3,4-dimethyl-2-oxochromen-7-yl)oxypropyl]piperidin-4-yl]benzamide.

Molecular Properties

Compound Name4-tert-butyl-N-[1-[3-(3,4-dimethyl-2-oxochromen-7-yl)oxypropyl]piperidin-4-yl]benzamide
PubChem CID20539723
Molecular FormulaC30H38N2O4
Molecular Weight490.64 g/mol
Exact Mass490.28
IUPAC Name4-tert-butyl-N-[1-[3-(3,4-dimethyl-2-oxochromen-7-yl)oxypropyl]piperidin-4-yl]benzamide
SMILESCc1c(C)c2ccc(OCCCN3CCC(NC(=O)c4ccc(C(C)(C)C)cc4)CC3)cc2oc1=O
InChIInChI=1S/C30H38N2O4/c1-20-21(2)29(34)36-27-19-25(11-12-26(20)27)35-18-6-15-32-16-13-24(14-17-32)31-28(33)22-7-9-23(10-8-22)30(3,4)5/h7-12,19,24H,6,13-18H2,1-5H3,(H,31,33)
InChIKeyAJGNXHSXAFBIHB-UHFFFAOYSA-N
XLogP5.37
TPSA71.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.64
LogP ≤ 55.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-fluoro-N-[1-[3-[(6-oxo-7,8,9,10-tetrahydrobenzo[c]chromen-3-yl)oxy]propyl]piperidin-4-yl]benzamide;hydrochloride
CID 20502651
7-[[1-(4-hydroxybutyl)piperidin-4-yl]methoxy]-3,4-dimethylchromen-2-one
CID 155561583
2-amino-N-[1-[3-[(4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl)oxy]propyl]piperidin-4-yl]benzamide
CID 20502650
3-[4-[(3,4-dimethyl-2-oxochromen-7-yl)oxymethyl]piperidin-1-yl]propyl nitrate
CID 155546201
7-[4-(3,4-dihydro-1H-isoquinolin-2-yl)butoxy]-3,4-dimethylchromen-2-one;hydrochloride
CID 155559130
7-(1-butylpiperidin-4-yl)oxy-3,4-dimethylchromen-2-one
CID 155531445
1-[3-(4-tert-butylphenoxy)propyl]-N-propan-2-ylpiperidin-4-amine
CID 56542513
12-(3,4-dimethyl-2-oxochromen-7-yl)oxydodecyl propanoate
CID 164597251
N-[1-(3-chloropropyl)piperidin-4-yl]-4-methylbenzamide
CID 54204989
7-[3-(4-aminopiperidin-1-yl)propoxy]-2,3-dihydro-1H-cyclopenta[c]chromen-4-one;dihydrochloride
CID 20502647
1-[3-(4-tert-butylphenoxy)propyl]piperidine-4-carboxamide
CID 9443262
4-tert-butyl-N-[1-[2-(4-methylphenoxy)acetyl]piperidin-4-yl]benzamide
CID 108554173

Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-N-[1-[3-(3,4-dimethyl-2-oxochromen-7-yl)oxypropyl]piperidin-4-yl]benzamide?
The IUPAC name of 4-tert-butyl-N-[1-[3-(3,4-dimethyl-2-oxochromen-7-yl)oxypropyl]piperidin-4-yl]benzamide (CID 20539723) is 4-tert-butyl-N-[1-[3-(3,4-dimethyl-2-oxochromen-7-yl)oxypropyl]piperidin-4-yl]benzamide.
What is the SMILES notation for 4-tert-butyl-N-[1-[3-(3,4-dimethyl-2-oxochromen-7-yl)oxypropyl]piperidin-4-yl]benzamide?
The canonical SMILES for 4-tert-butyl-N-[1-[3-(3,4-dimethyl-2-oxochromen-7-yl)oxypropyl]piperidin-4-yl]benzamide is Cc1c(C)c2ccc(OCCCN3CCC(NC(=O)c4ccc(C(C)(C)C)cc4)CC3)cc2oc1=O.
What is the InChIKey of 4-tert-butyl-N-[1-[3-(3,4-dimethyl-2-oxochromen-7-yl)oxypropyl]piperidin-4-yl]benzamide?
The InChIKey is AJGNXHSXAFBIHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H38N2O4/c1-20-21(2)29(34)36-27-19-25(11-12-26(20)27)35-18-6-15-32-16-13-24(14-17-32)31-28(33)22-7-9-23(10-8-22)30(3,4)5/h7-12,19,24H,6,13-18H2,1-5H3,(H,31,33).
What are the key properties of 4-tert-butyl-N-[1-[3-(3,4-dimethyl-2-oxochromen-7-yl)oxypropyl]piperidin-4-yl]benzamide?
4-tert-butyl-N-[1-[3-(3,4-dimethyl-2-oxochromen-7-yl)oxypropyl]piperidin-4-yl]benzamide has a molecular weight of 490.64 g/mol, XLogP of 5.37, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-N-[1-[3-(3,4-dimethyl-2-oxochromen-7-yl)oxypropyl]piperidin-4-yl]benzamide is sourced from PubChem (CID 20539723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).