3-methylbutan-2-ol;(1-methylpiperidin-4-yl)-[4-[2-(propan-2-ylamino)ethyl]piperidin-1-yl]methanone

C22H45N3O2 — CID 172604152

IUPAC3-methylbutan-2-ol;(1-methylpiperidin-4-yl)-[4-[2-(propan-2-ylamino)ethyl]piperidin-1-yl]methanone
SMILESCC(C)C(C)O.CC(C)NCCC1CCN(C(=O)C2CCN(C)CC2)CC1
InChIInChI=1S/C17H33N3O.C5H12O/c1-14(2)18-9-4-15-5-12-20(13-6-15)17(21)16-7-10-19(3)11-8-16;1-4(2)5(3)6/h14-16,18H,4-13H2,1-3H3;4-6H,1-3H3
InChIKeyIHJUBGILNKSEFO-UHFFFAOYSA-N
MW383.62 g/mol
LogP2.98
Rot. Bonds6

About 3-methylbutan-2-ol;(1-methylpiperidin-4-yl)-[4-[2-(propan-2-ylamino)ethyl]piperidin-1-yl]methanone

3-methylbutan-2-ol;(1-methylpiperidin-4-yl)-[4-[2-(propan-2-ylamino)ethyl]piperidin-1-yl]methanone (PubChem CID 172604152) has the molecular formula C22H45N3O2 and a molecular weight of 383.62 g/mol. Its IUPAC name is 3-methylbutan-2-ol;(1-methylpiperidin-4-yl)-[4-[2-(propan-2-ylamino)ethyl]piperidin-1-yl]methanone.

Molecular Properties

Compound Name3-methylbutan-2-ol;(1-methylpiperidin-4-yl)-[4-[2-(propan-2-ylamino)ethyl]piperidin-1-yl]methanone
PubChem CID172604152
Molecular FormulaC22H45N3O2
Molecular Weight383.62 g/mol
Exact Mass383.35
IUPAC Name3-methylbutan-2-ol;(1-methylpiperidin-4-yl)-[4-[2-(propan-2-ylamino)ethyl]piperidin-1-yl]methanone
SMILESCC(C)C(C)O.CC(C)NCCC1CCN(C(=O)C2CCN(C)CC2)CC1
InChIInChI=1S/C17H33N3O.C5H12O/c1-14(2)18-9-4-15-5-12-20(13-6-15)17(21)16-7-10-19(3)11-8-16;1-4(2)5(3)6/h14-16,18H,4-13H2,1-3H3;4-6H,1-3H3
InChIKeyIHJUBGILNKSEFO-UHFFFAOYSA-N
XLogP2.98
TPSA55.81 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.62
LogP ≤ 52.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 3-methylbutan-2-ol;(1-methylpiperidin-4-yl)-[4-[2-(propan-2-ylamino)ethyl]piperidin-1-yl]methanone with MolForge

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Related Compounds

1-(azepan-1-yl)-2-[2-(1-methylpiperidin-4-yl)ethylamino]propan-1-one
CID 114515642
N-[2-(1-methylpiperidin-4-yl)ethyl]-3-(propan-2-ylamino)propanamide
CID 113267480
2-[2-(1-methylpiperidin-4-yl)ethylamino]propanoic acid
CID 114515260
[1-[(1-methylpiperidin-4-yl)methyl]piperidin-4-yl]-(4-propan-2-ylpiperidin-1-yl)methanone
CID 167480597
ethyl 2-[2-(1-methylpiperidin-4-yl)ethylamino]propanoate
CID 114515449
[4-(1-methylpiperidin-4-yl)cyclohexyl]-[4-(2-methylpropyl)piperidin-1-yl]methanone
CID 167480031
(2S)-2-amino-3-methyl-N-[2-(1-methylpiperidin-4-yl)ethyl]butanamide
CID 103814143
N-[1-(cyclopropanecarbonyl)piperidin-4-yl]-3-(propan-2-ylamino)propanamide
CID 60853818
N-methyl-N-[2-(1-methylpiperidin-4-yl)ethyl]-2-(propan-2-ylamino)acetamide
CID 115158360
4-methyl-N-[2-(1-methylazepan-4-yl)ethyl]pent-2-ynamide
CID 146386684
(1-methylpiperidin-4-yl)-[4-(2-methylpropyl)piperazin-1-yl]methanone
CID 165146139
(4-aminopiperazin-1-yl)-(1-methylpiperidin-4-yl)methanone
CID 174315693

Frequently Asked Questions

What is the IUPAC name of 3-methylbutan-2-ol;(1-methylpiperidin-4-yl)-[4-[2-(propan-2-ylamino)ethyl]piperidin-1-yl]methanone?
The IUPAC name of 3-methylbutan-2-ol;(1-methylpiperidin-4-yl)-[4-[2-(propan-2-ylamino)ethyl]piperidin-1-yl]methanone (CID 172604152) is 3-methylbutan-2-ol;(1-methylpiperidin-4-yl)-[4-[2-(propan-2-ylamino)ethyl]piperidin-1-yl]methanone.
What is the SMILES notation for 3-methylbutan-2-ol;(1-methylpiperidin-4-yl)-[4-[2-(propan-2-ylamino)ethyl]piperidin-1-yl]methanone?
The canonical SMILES for 3-methylbutan-2-ol;(1-methylpiperidin-4-yl)-[4-[2-(propan-2-ylamino)ethyl]piperidin-1-yl]methanone is CC(C)C(C)O.CC(C)NCCC1CCN(C(=O)C2CCN(C)CC2)CC1.
What is the InChIKey of 3-methylbutan-2-ol;(1-methylpiperidin-4-yl)-[4-[2-(propan-2-ylamino)ethyl]piperidin-1-yl]methanone?
The InChIKey is IHJUBGILNKSEFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H33N3O.C5H12O/c1-14(2)18-9-4-15-5-12-20(13-6-15)17(21)16-7-10-19(3)11-8-16;1-4(2)5(3)6/h14-16,18H,4-13H2,1-3H3;4-6H,1-3H3.
What are the key properties of 3-methylbutan-2-ol;(1-methylpiperidin-4-yl)-[4-[2-(propan-2-ylamino)ethyl]piperidin-1-yl]methanone?
3-methylbutan-2-ol;(1-methylpiperidin-4-yl)-[4-[2-(propan-2-ylamino)ethyl]piperidin-1-yl]methanone has a molecular weight of 383.62 g/mol, XLogP of 2.98, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylbutan-2-ol;(1-methylpiperidin-4-yl)-[4-[2-(propan-2-ylamino)ethyl]piperidin-1-yl]methanone is sourced from PubChem (CID 172604152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).