cyclobutyl-[4-[[4-[3-(dimethylamino)pyrrolidin-1-yl]anilino]-hydroxymethyl]piperidin-1-yl]methanone

C23H36N4O2 — CID 142931357

IUPACcyclobutyl-[4-[[4-[3-(dimethylamino)pyrrolidin-1-yl]anilino]-hydroxymethyl]piperidin-1-yl]methanone
SMILESCN(C)C1CCN(c2ccc(NC(O)C3CCN(C(=O)C4CCC4)CC3)cc2)C1
InChIInChI=1S/C23H36N4O2/c1-25(2)21-12-15-27(16-21)20-8-6-19(7-9-20)24-22(28)17-10-13-26(14-11-17)23(29)18-4-3-5-18/h6-9,17-18,21-22,24,28H,3-5,10-16H2,1-2H3
InChIKeyPCHUXCJQHGSRSW-UHFFFAOYSA-N
MW400.57 g/mol
LogP2.60
Rot. Bonds6

About cyclobutyl-[4-[[4-[3-(dimethylamino)pyrrolidin-1-yl]anilino]-hydroxymethyl]piperidin-1-yl]methanone

cyclobutyl-[4-[[4-[3-(dimethylamino)pyrrolidin-1-yl]anilino]-hydroxymethyl]piperidin-1-yl]methanone (PubChem CID 142931357) has the molecular formula C23H36N4O2 and a molecular weight of 400.57 g/mol. Its IUPAC name is cyclobutyl-[4-[[4-[3-(dimethylamino)pyrrolidin-1-yl]anilino]-hydroxymethyl]piperidin-1-yl]methanone.

Molecular Properties

Compound Namecyclobutyl-[4-[[4-[3-(dimethylamino)pyrrolidin-1-yl]anilino]-hydroxymethyl]piperidin-1-yl]methanone
PubChem CID142931357
Molecular FormulaC23H36N4O2
Molecular Weight400.57 g/mol
Exact Mass400.28
IUPAC Namecyclobutyl-[4-[[4-[3-(dimethylamino)pyrrolidin-1-yl]anilino]-hydroxymethyl]piperidin-1-yl]methanone
SMILESCN(C)C1CCN(c2ccc(NC(O)C3CCN(C(=O)C4CCC4)CC3)cc2)C1
InChIInChI=1S/C23H36N4O2/c1-25(2)21-12-15-27(16-21)20-8-6-19(7-9-20)24-22(28)17-10-13-26(14-11-17)23(29)18-4-3-5-18/h6-9,17-18,21-22,24,28H,3-5,10-16H2,1-2H3
InChIKeyPCHUXCJQHGSRSW-UHFFFAOYSA-N
XLogP2.60
TPSA59.05 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.57
LogP ≤ 52.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of cyclobutyl-[4-[[4-[3-(dimethylamino)pyrrolidin-1-yl]anilino]-hydroxymethyl]piperidin-1-yl]methanone?
The IUPAC name of cyclobutyl-[4-[[4-[3-(dimethylamino)pyrrolidin-1-yl]anilino]-hydroxymethyl]piperidin-1-yl]methanone (CID 142931357) is cyclobutyl-[4-[[4-[3-(dimethylamino)pyrrolidin-1-yl]anilino]-hydroxymethyl]piperidin-1-yl]methanone.
What is the SMILES notation for cyclobutyl-[4-[[4-[3-(dimethylamino)pyrrolidin-1-yl]anilino]-hydroxymethyl]piperidin-1-yl]methanone?
The canonical SMILES for cyclobutyl-[4-[[4-[3-(dimethylamino)pyrrolidin-1-yl]anilino]-hydroxymethyl]piperidin-1-yl]methanone is CN(C)C1CCN(c2ccc(NC(O)C3CCN(C(=O)C4CCC4)CC3)cc2)C1.
What is the InChIKey of cyclobutyl-[4-[[4-[3-(dimethylamino)pyrrolidin-1-yl]anilino]-hydroxymethyl]piperidin-1-yl]methanone?
The InChIKey is PCHUXCJQHGSRSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H36N4O2/c1-25(2)21-12-15-27(16-21)20-8-6-19(7-9-20)24-22(28)17-10-13-26(14-11-17)23(29)18-4-3-5-18/h6-9,17-18,21-22,24,28H,3-5,10-16H2,1-2H3.
What are the key properties of cyclobutyl-[4-[[4-[3-(dimethylamino)pyrrolidin-1-yl]anilino]-hydroxymethyl]piperidin-1-yl]methanone?
cyclobutyl-[4-[[4-[3-(dimethylamino)pyrrolidin-1-yl]anilino]-hydroxymethyl]piperidin-1-yl]methanone has a molecular weight of 400.57 g/mol, XLogP of 2.60, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for cyclobutyl-[4-[[4-[3-(dimethylamino)pyrrolidin-1-yl]anilino]-hydroxymethyl]piperidin-1-yl]methanone is sourced from PubChem (CID 142931357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).