2-[bis(1-methylpiperidin-4-yl)amino]-4-(4-chlorophenoxy)-4-methyl-1,1-bis(1-methylpiperidin-4-yl)pentan-3-one

C36H60ClN5O2 — CID 67714188

IUPAC2-[bis(1-methylpiperidin-4-yl)amino]-4-(4-chlorophenoxy)-4-methyl-1,1-bis(1-methylpiperidin-4-yl)pentan-3-one
SMILESCN1CCC(C(C2CCN(C)CC2)C(C(=O)C(C)(C)Oc2ccc(Cl)cc2)N(C2CCN(C)CC2)C2CCN(C)CC2)CC1
InChIInChI=1S/C36H60ClN5O2/c1-36(2,44-32-9-7-29(37)8-10-32)35(43)34(33(27-11-19-38(3)20-12-27)28-13-21-39(4)22-14-28)42(30-15-23-40(5)24-16-30)31-17-25-41(6)26-18-31/h7-10,27-28,30-31,33-34H,11-26H2,1-6H3
InChIKeyAGVWXQHAJJYBAK-UHFFFAOYSA-N
MW630.36 g/mol
LogP5.23
Rot. Bonds10

About 2-[bis(1-methylpiperidin-4-yl)amino]-4-(4-chlorophenoxy)-4-methyl-1,1-bis(1-methylpiperidin-4-yl)pentan-3-one

2-[bis(1-methylpiperidin-4-yl)amino]-4-(4-chlorophenoxy)-4-methyl-1,1-bis(1-methylpiperidin-4-yl)pentan-3-one (PubChem CID 67714188) has the molecular formula C36H60ClN5O2 and a molecular weight of 630.36 g/mol. Its IUPAC name is 2-[bis(1-methylpiperidin-4-yl)amino]-4-(4-chlorophenoxy)-4-methyl-1,1-bis(1-methylpiperidin-4-yl)pentan-3-one.

Molecular Properties

Compound Name2-[bis(1-methylpiperidin-4-yl)amino]-4-(4-chlorophenoxy)-4-methyl-1,1-bis(1-methylpiperidin-4-yl)pentan-3-one
PubChem CID67714188
Molecular FormulaC36H60ClN5O2
Molecular Weight630.36 g/mol
Exact Mass629.44
IUPAC Name2-[bis(1-methylpiperidin-4-yl)amino]-4-(4-chlorophenoxy)-4-methyl-1,1-bis(1-methylpiperidin-4-yl)pentan-3-one
SMILESCN1CCC(C(C2CCN(C)CC2)C(C(=O)C(C)(C)Oc2ccc(Cl)cc2)N(C2CCN(C)CC2)C2CCN(C)CC2)CC1
InChIInChI=1S/C36H60ClN5O2/c1-36(2,44-32-9-7-29(37)8-10-32)35(43)34(33(27-11-19-38(3)20-12-27)28-13-21-39(4)22-14-28)42(30-15-23-40(5)24-16-30)31-17-25-41(6)26-18-31/h7-10,27-28,30-31,33-34H,11-26H2,1-6H3
InChIKeyAGVWXQHAJJYBAK-UHFFFAOYSA-N
XLogP5.23
TPSA42.50 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500630.36
LogP ≤ 55.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

N-[4-(4-chlorophenoxy)-4-methyl-1,1-bis(1-methylpiperidin-4-yl)pentan-2-yl]-1-methyl-N-(1-methylpiperidin-4-yl)piperidin-4-amine
CID 67680707

Frequently Asked Questions

What is the IUPAC name of 2-[bis(1-methylpiperidin-4-yl)amino]-4-(4-chlorophenoxy)-4-methyl-1,1-bis(1-methylpiperidin-4-yl)pentan-3-one?
The IUPAC name of 2-[bis(1-methylpiperidin-4-yl)amino]-4-(4-chlorophenoxy)-4-methyl-1,1-bis(1-methylpiperidin-4-yl)pentan-3-one (CID 67714188) is 2-[bis(1-methylpiperidin-4-yl)amino]-4-(4-chlorophenoxy)-4-methyl-1,1-bis(1-methylpiperidin-4-yl)pentan-3-one.
What is the SMILES notation for 2-[bis(1-methylpiperidin-4-yl)amino]-4-(4-chlorophenoxy)-4-methyl-1,1-bis(1-methylpiperidin-4-yl)pentan-3-one?
The canonical SMILES for 2-[bis(1-methylpiperidin-4-yl)amino]-4-(4-chlorophenoxy)-4-methyl-1,1-bis(1-methylpiperidin-4-yl)pentan-3-one is CN1CCC(C(C2CCN(C)CC2)C(C(=O)C(C)(C)Oc2ccc(Cl)cc2)N(C2CCN(C)CC2)C2CCN(C)CC2)CC1.
What is the InChIKey of 2-[bis(1-methylpiperidin-4-yl)amino]-4-(4-chlorophenoxy)-4-methyl-1,1-bis(1-methylpiperidin-4-yl)pentan-3-one?
The InChIKey is AGVWXQHAJJYBAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H60ClN5O2/c1-36(2,44-32-9-7-29(37)8-10-32)35(43)34(33(27-11-19-38(3)20-12-27)28-13-21-39(4)22-14-28)42(30-15-23-40(5)24-16-30)31-17-25-41(6)26-18-31/h7-10,27-28,30-31,33-34H,11-26H2,1-6H3.
What are the key properties of 2-[bis(1-methylpiperidin-4-yl)amino]-4-(4-chlorophenoxy)-4-methyl-1,1-bis(1-methylpiperidin-4-yl)pentan-3-one?
2-[bis(1-methylpiperidin-4-yl)amino]-4-(4-chlorophenoxy)-4-methyl-1,1-bis(1-methylpiperidin-4-yl)pentan-3-one has a molecular weight of 630.36 g/mol, XLogP of 5.23, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[bis(1-methylpiperidin-4-yl)amino]-4-(4-chlorophenoxy)-4-methyl-1,1-bis(1-methylpiperidin-4-yl)pentan-3-one is sourced from PubChem (CID 67714188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).