N-[1-(3-oxoundecyl)piperidin-4-yl]-9H-xanthene-9-carboxamide

C30H40N2O3 — CID 57244164

IUPACN-[1-(3-oxoundecyl)piperidin-4-yl]-9H-xanthene-9-carboxamide
SMILESCCCCCCCCC(=O)CCN1CCC(NC(=O)C2c3ccccc3Oc3ccccc32)CC1
InChIInChI=1S/C30H40N2O3/c1-2-3-4-5-6-7-12-24(33)19-22-32-20-17-23(18-21-32)31-30(34)29-25-13-8-10-15-27(25)35-28-16-11-9-14-26(28)29/h8-11,13-16,23,29H,2-7,12,17-22H2,1H3,(H,31,34)
InChIKeyWKZOEERYLNNSDG-UHFFFAOYSA-N
MW476.66 g/mol
LogP6.21
Rot. Bonds12

About N-[1-(3-oxoundecyl)piperidin-4-yl]-9H-xanthene-9-carboxamide

N-[1-(3-oxoundecyl)piperidin-4-yl]-9H-xanthene-9-carboxamide (PubChem CID 57244164) has the molecular formula C30H40N2O3 and a molecular weight of 476.66 g/mol. Its IUPAC name is N-[1-(3-oxoundecyl)piperidin-4-yl]-9H-xanthene-9-carboxamide.

Molecular Properties

Compound NameN-[1-(3-oxoundecyl)piperidin-4-yl]-9H-xanthene-9-carboxamide
PubChem CID57244164
Molecular FormulaC30H40N2O3
Molecular Weight476.66 g/mol
Exact Mass476.30
IUPAC NameN-[1-(3-oxoundecyl)piperidin-4-yl]-9H-xanthene-9-carboxamide
SMILESCCCCCCCCC(=O)CCN1CCC(NC(=O)C2c3ccccc3Oc3ccccc32)CC1
InChIInChI=1S/C30H40N2O3/c1-2-3-4-5-6-7-12-24(33)19-22-32-20-17-23(18-21-32)31-30(34)29-25-13-8-10-15-27(25)35-28-16-11-9-14-26(28)29/h8-11,13-16,23,29H,2-7,12,17-22H2,1H3,(H,31,34)
InChIKeyWKZOEERYLNNSDG-UHFFFAOYSA-N
XLogP6.21
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.66
LogP ≤ 56.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[1-(2-methyldecyl)piperidin-4-yl]-9H-xanthene-9-carboxamide
CID 57115077
N-cyclohexyl-9H-xanthene-9-carboxamide
CID 718107
1-(9H-xanthen-9-yl)pentan-1-one
CID 141493444
(1-butylpyrrolidin-3-yl) 9H-xanthene-9-carboxylate;hydrochloride
CID 21149950
methyl 9-[[1-(cyclooctylmethyl)piperidin-4-yl]carbamoyl]-9H-xanthene-2-carboxylate
CID 23283036
N-(1-cyclooctyl-1-ethylpiperidin-1-ium-4-yl)-9H-xanthene-9-carboxamide
CID 101004267
N-cyclopropyl-1-(9H-xanthene-9-carbonyl)piperidine-4-carboxamide
CID 55903636
N-(1-cyclooctyl-1-methylpiperidin-1-ium-4-yl)-9H-xanthene-9-carboxamide
CID 101004268
1-(3,4-dihydro-2H-chromen-4-yl)nonan-2-one
CID 115798863
N-[1-(1,3-thiazol-2-yl)pyrrolidin-3-yl]-9H-xanthene-9-carboxamide
CID 121144632
2-(9H-xanthene-9-carbonylamino)pentanoic acid
CID 120534631
N-[(2R)-2-pyrrolidin-1-ylpropyl]-9H-xanthene-9-carboxamide
CID 94100172

Frequently Asked Questions

What is the IUPAC name of N-[1-(3-oxoundecyl)piperidin-4-yl]-9H-xanthene-9-carboxamide?
The IUPAC name of N-[1-(3-oxoundecyl)piperidin-4-yl]-9H-xanthene-9-carboxamide (CID 57244164) is N-[1-(3-oxoundecyl)piperidin-4-yl]-9H-xanthene-9-carboxamide.
What is the SMILES notation for N-[1-(3-oxoundecyl)piperidin-4-yl]-9H-xanthene-9-carboxamide?
The canonical SMILES for N-[1-(3-oxoundecyl)piperidin-4-yl]-9H-xanthene-9-carboxamide is CCCCCCCCC(=O)CCN1CCC(NC(=O)C2c3ccccc3Oc3ccccc32)CC1.
What is the InChIKey of N-[1-(3-oxoundecyl)piperidin-4-yl]-9H-xanthene-9-carboxamide?
The InChIKey is WKZOEERYLNNSDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H40N2O3/c1-2-3-4-5-6-7-12-24(33)19-22-32-20-17-23(18-21-32)31-30(34)29-25-13-8-10-15-27(25)35-28-16-11-9-14-26(28)29/h8-11,13-16,23,29H,2-7,12,17-22H2,1H3,(H,31,34).
What are the key properties of N-[1-(3-oxoundecyl)piperidin-4-yl]-9H-xanthene-9-carboxamide?
N-[1-(3-oxoundecyl)piperidin-4-yl]-9H-xanthene-9-carboxamide has a molecular weight of 476.66 g/mol, XLogP of 6.21, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(3-oxoundecyl)piperidin-4-yl]-9H-xanthene-9-carboxamide is sourced from PubChem (CID 57244164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).