N,N-dibutyl-3-(9H-xanthen-9-ylamino)piperidine-1-carboxamide

C27H37N3O2 — CID 21482833

IUPACN,N-dibutyl-3-(9H-xanthen-9-ylamino)piperidine-1-carboxamide
SMILESCCCCN(CCCC)C(=O)N1CCCC(NC2c3ccccc3Oc3ccccc32)C1
InChIInChI=1S/C27H37N3O2/c1-3-5-17-29(18-6-4-2)27(31)30-19-11-12-21(20-30)28-26-22-13-7-9-15-24(22)32-25-16-10-8-14-23(25)26/h7-10,13-16,21,26,28H,3-6,11-12,17-20H2,1-2H3
InChIKeyVHNSHTBVFXASMJ-UHFFFAOYSA-N
MW435.61 g/mol
LogP5.96
Rot. Bonds8

About N,N-dibutyl-3-(9H-xanthen-9-ylamino)piperidine-1-carboxamide

N,N-dibutyl-3-(9H-xanthen-9-ylamino)piperidine-1-carboxamide (PubChem CID 21482833) has the molecular formula C27H37N3O2 and a molecular weight of 435.61 g/mol. Its IUPAC name is N,N-dibutyl-3-(9H-xanthen-9-ylamino)piperidine-1-carboxamide.

Molecular Properties

Compound NameN,N-dibutyl-3-(9H-xanthen-9-ylamino)piperidine-1-carboxamide
PubChem CID21482833
Molecular FormulaC27H37N3O2
Molecular Weight435.61 g/mol
Exact Mass435.29
IUPAC NameN,N-dibutyl-3-(9H-xanthen-9-ylamino)piperidine-1-carboxamide
SMILESCCCCN(CCCC)C(=O)N1CCCC(NC2c3ccccc3Oc3ccccc32)C1
InChIInChI=1S/C27H37N3O2/c1-3-5-17-29(18-6-4-2)27(31)30-19-11-12-21(20-30)28-26-22-13-7-9-15-24(22)32-25-16-10-8-14-23(25)26/h7-10,13-16,21,26,28H,3-6,11-12,17-20H2,1-2H3
InChIKeyVHNSHTBVFXASMJ-UHFFFAOYSA-N
XLogP5.96
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.61
LogP ≤ 55.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze N,N-dibutyl-3-(9H-xanthen-9-ylamino)piperidine-1-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N,N-dibutyl-3-(9H-xanthen-9-ylamino)piperidine-1-carboxamide?
The IUPAC name of N,N-dibutyl-3-(9H-xanthen-9-ylamino)piperidine-1-carboxamide (CID 21482833) is N,N-dibutyl-3-(9H-xanthen-9-ylamino)piperidine-1-carboxamide.
What is the SMILES notation for N,N-dibutyl-3-(9H-xanthen-9-ylamino)piperidine-1-carboxamide?
The canonical SMILES for N,N-dibutyl-3-(9H-xanthen-9-ylamino)piperidine-1-carboxamide is CCCCN(CCCC)C(=O)N1CCCC(NC2c3ccccc3Oc3ccccc32)C1.
What is the InChIKey of N,N-dibutyl-3-(9H-xanthen-9-ylamino)piperidine-1-carboxamide?
The InChIKey is VHNSHTBVFXASMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H37N3O2/c1-3-5-17-29(18-6-4-2)27(31)30-19-11-12-21(20-30)28-26-22-13-7-9-15-24(22)32-25-16-10-8-14-23(25)26/h7-10,13-16,21,26,28H,3-6,11-12,17-20H2,1-2H3.
What are the key properties of N,N-dibutyl-3-(9H-xanthen-9-ylamino)piperidine-1-carboxamide?
N,N-dibutyl-3-(9H-xanthen-9-ylamino)piperidine-1-carboxamide has a molecular weight of 435.61 g/mol, XLogP of 5.96, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dibutyl-3-(9H-xanthen-9-ylamino)piperidine-1-carboxamide is sourced from PubChem (CID 21482833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).