[1-[(1-methylpiperidin-4-yl)methyl]piperidin-4-yl]-(4-propan-2-ylpiperidin-1-yl)methanone

C21H39N3O — CID 167480597

IUPAC[1-[(1-methylpiperidin-4-yl)methyl]piperidin-4-yl]-(4-propan-2-ylpiperidin-1-yl)methanone
SMILESCC(C)C1CCN(C(=O)C2CCN(CC3CCN(C)CC3)CC2)CC1
InChIInChI=1S/C21H39N3O/c1-17(2)19-8-14-24(15-9-19)21(25)20-6-12-23(13-7-20)16-18-4-10-22(3)11-5-18/h17-20H,4-16H2,1-3H3
InChIKeyNFWROHRUDKRQJH-UHFFFAOYSA-N
MW349.56 g/mol
LogP2.93
Rot. Bonds4

About [1-[(1-methylpiperidin-4-yl)methyl]piperidin-4-yl]-(4-propan-2-ylpiperidin-1-yl)methanone

[1-[(1-methylpiperidin-4-yl)methyl]piperidin-4-yl]-(4-propan-2-ylpiperidin-1-yl)methanone (PubChem CID 167480597) has the molecular formula C21H39N3O and a molecular weight of 349.56 g/mol. Its IUPAC name is [1-[(1-methylpiperidin-4-yl)methyl]piperidin-4-yl]-(4-propan-2-ylpiperidin-1-yl)methanone.

Molecular Properties

Compound Name[1-[(1-methylpiperidin-4-yl)methyl]piperidin-4-yl]-(4-propan-2-ylpiperidin-1-yl)methanone
PubChem CID167480597
Molecular FormulaC21H39N3O
Molecular Weight349.56 g/mol
Exact Mass349.31
IUPAC Name[1-[(1-methylpiperidin-4-yl)methyl]piperidin-4-yl]-(4-propan-2-ylpiperidin-1-yl)methanone
SMILESCC(C)C1CCN(C(=O)C2CCN(CC3CCN(C)CC3)CC2)CC1
InChIInChI=1S/C21H39N3O/c1-17(2)19-8-14-24(15-9-19)21(25)20-6-12-23(13-7-20)16-18-4-10-22(3)11-5-18/h17-20H,4-16H2,1-3H3
InChIKeyNFWROHRUDKRQJH-UHFFFAOYSA-N
XLogP2.93
TPSA26.79 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.56
LogP ≤ 52.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [1-[(1-methylpiperidin-4-yl)methyl]piperidin-4-yl]-(4-propan-2-ylpiperidin-1-yl)methanone?
The IUPAC name of [1-[(1-methylpiperidin-4-yl)methyl]piperidin-4-yl]-(4-propan-2-ylpiperidin-1-yl)methanone (CID 167480597) is [1-[(1-methylpiperidin-4-yl)methyl]piperidin-4-yl]-(4-propan-2-ylpiperidin-1-yl)methanone.
What is the SMILES notation for [1-[(1-methylpiperidin-4-yl)methyl]piperidin-4-yl]-(4-propan-2-ylpiperidin-1-yl)methanone?
The canonical SMILES for [1-[(1-methylpiperidin-4-yl)methyl]piperidin-4-yl]-(4-propan-2-ylpiperidin-1-yl)methanone is CC(C)C1CCN(C(=O)C2CCN(CC3CCN(C)CC3)CC2)CC1.
What is the InChIKey of [1-[(1-methylpiperidin-4-yl)methyl]piperidin-4-yl]-(4-propan-2-ylpiperidin-1-yl)methanone?
The InChIKey is NFWROHRUDKRQJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H39N3O/c1-17(2)19-8-14-24(15-9-19)21(25)20-6-12-23(13-7-20)16-18-4-10-22(3)11-5-18/h17-20H,4-16H2,1-3H3.
What are the key properties of [1-[(1-methylpiperidin-4-yl)methyl]piperidin-4-yl]-(4-propan-2-ylpiperidin-1-yl)methanone?
[1-[(1-methylpiperidin-4-yl)methyl]piperidin-4-yl]-(4-propan-2-ylpiperidin-1-yl)methanone has a molecular weight of 349.56 g/mol, XLogP of 2.93, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(1-methylpiperidin-4-yl)methyl]piperidin-4-yl]-(4-propan-2-ylpiperidin-1-yl)methanone is sourced from PubChem (CID 167480597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).