2-methyl-1-[4-[2-[4-(2-piperidin-4-ylethyl)piperidin-2-yl]piperidin-4-yl]piperidin-1-yl]propan-1-one

C26H48N4O — CID 172604583

IUPAC2-methyl-1-[4-[2-[4-(2-piperidin-4-ylethyl)piperidin-2-yl]piperidin-4-yl]piperidin-1-yl]propan-1-one
SMILESCC(C)C(=O)N1CCC(C2CCNC(C3CC(CCC4CCNCC4)CCN3)C2)CC1
InChIInChI=1S/C26H48N4O/c1-19(2)26(31)30-15-9-22(10-16-30)23-8-14-29-25(18-23)24-17-21(7-13-28-24)4-3-20-5-11-27-12-6-20/h19-25,27-29H,3-18H2,1-2H3
InChIKeyNJWBVVNTZIDVHC-UHFFFAOYSA-N
MW432.70 g/mol
LogP3.40
Rot. Bonds6

About 2-methyl-1-[4-[2-[4-(2-piperidin-4-ylethyl)piperidin-2-yl]piperidin-4-yl]piperidin-1-yl]propan-1-one

2-methyl-1-[4-[2-[4-(2-piperidin-4-ylethyl)piperidin-2-yl]piperidin-4-yl]piperidin-1-yl]propan-1-one (PubChem CID 172604583) has the molecular formula C26H48N4O and a molecular weight of 432.70 g/mol. Its IUPAC name is 2-methyl-1-[4-[2-[4-(2-piperidin-4-ylethyl)piperidin-2-yl]piperidin-4-yl]piperidin-1-yl]propan-1-one.

Molecular Properties

Compound Name2-methyl-1-[4-[2-[4-(2-piperidin-4-ylethyl)piperidin-2-yl]piperidin-4-yl]piperidin-1-yl]propan-1-one
PubChem CID172604583
Molecular FormulaC26H48N4O
Molecular Weight432.70 g/mol
Exact Mass432.38
IUPAC Name2-methyl-1-[4-[2-[4-(2-piperidin-4-ylethyl)piperidin-2-yl]piperidin-4-yl]piperidin-1-yl]propan-1-one
SMILESCC(C)C(=O)N1CCC(C2CCNC(C3CC(CCC4CCNCC4)CCN3)C2)CC1
InChIInChI=1S/C26H48N4O/c1-19(2)26(31)30-15-9-22(10-16-30)23-8-14-29-25(18-23)24-17-21(7-13-28-24)4-3-20-5-11-27-12-6-20/h19-25,27-29H,3-18H2,1-2H3
InChIKeyNJWBVVNTZIDVHC-UHFFFAOYSA-N
XLogP3.40
TPSA56.40 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.70
LogP ≤ 53.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 2-methyl-1-[4-[2-[4-(2-piperidin-4-ylethyl)piperidin-2-yl]piperidin-4-yl]piperidin-1-yl]propan-1-one with MolForge

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Related Compounds

2-methyl-1-(4-pyrrolidin-2-ylpiperidin-1-yl)propan-1-one
CID 63259596
1-[4-(2-hydroxyethyl)piperidin-1-yl]-2-methylpropan-1-one
CID 121200732
2-methyl-1-[4-(1-propan-2-ylpiperidin-4-yl)piperidin-1-yl]propan-1-one
CID 169054534
3-methyl-1-[4-(2-piperidin-4-ylethyl)piperidin-1-yl]butan-2-one
CID 172604820
3-piperidin-4-yl-1-(4-propan-2-ylpiperidin-1-yl)propan-1-one
CID 103876554
2-ethyl-1-(4-pyrrolidin-3-ylpiperidin-1-yl)butan-1-one
CID 115269613
N-[1-(2-methylpropanoyl)piperidin-4-yl]-3-piperidin-4-ylbutanamide
CID 119710904
1-[(3aR,7aR)-1,2,3,3a,4,5,7,7a-octahydropyrrolo[2,3-c]pyridin-6-yl]-3-methylbutan-1-one
CID 178190719
1-[4-(aminomethyl)piperidin-1-yl]-2-methylpropan-1-one
CID 42562155
N-[1-(2-methylpropanoyl)piperidin-4-yl]pyrrolidine-3-carboxamide
CID 55149500
2,2,2-trifluoro-1-(4-piperidin-4-ylpiperidin-1-yl)ethanone
CID 90786126
2-methyl-1-(4-pyrrolidin-2-ylpiperidin-1-yl)butan-1-one;hydrochloride
CID 119999275

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[4-[2-[4-(2-piperidin-4-ylethyl)piperidin-2-yl]piperidin-4-yl]piperidin-1-yl]propan-1-one?
The IUPAC name of 2-methyl-1-[4-[2-[4-(2-piperidin-4-ylethyl)piperidin-2-yl]piperidin-4-yl]piperidin-1-yl]propan-1-one (CID 172604583) is 2-methyl-1-[4-[2-[4-(2-piperidin-4-ylethyl)piperidin-2-yl]piperidin-4-yl]piperidin-1-yl]propan-1-one.
What is the SMILES notation for 2-methyl-1-[4-[2-[4-(2-piperidin-4-ylethyl)piperidin-2-yl]piperidin-4-yl]piperidin-1-yl]propan-1-one?
The canonical SMILES for 2-methyl-1-[4-[2-[4-(2-piperidin-4-ylethyl)piperidin-2-yl]piperidin-4-yl]piperidin-1-yl]propan-1-one is CC(C)C(=O)N1CCC(C2CCNC(C3CC(CCC4CCNCC4)CCN3)C2)CC1.
What is the InChIKey of 2-methyl-1-[4-[2-[4-(2-piperidin-4-ylethyl)piperidin-2-yl]piperidin-4-yl]piperidin-1-yl]propan-1-one?
The InChIKey is NJWBVVNTZIDVHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H48N4O/c1-19(2)26(31)30-15-9-22(10-16-30)23-8-14-29-25(18-23)24-17-21(7-13-28-24)4-3-20-5-11-27-12-6-20/h19-25,27-29H,3-18H2,1-2H3.
What are the key properties of 2-methyl-1-[4-[2-[4-(2-piperidin-4-ylethyl)piperidin-2-yl]piperidin-4-yl]piperidin-1-yl]propan-1-one?
2-methyl-1-[4-[2-[4-(2-piperidin-4-ylethyl)piperidin-2-yl]piperidin-4-yl]piperidin-1-yl]propan-1-one has a molecular weight of 432.70 g/mol, XLogP of 3.40, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[4-[2-[4-(2-piperidin-4-ylethyl)piperidin-2-yl]piperidin-4-yl]piperidin-1-yl]propan-1-one is sourced from PubChem (CID 172604583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).