[4-[[(4-chlorophenyl)-pyridin-3-ylmethyl]amino]piperidin-1-yl]-cyclopropylmethanone;hydrochloride

C21H25Cl2N3O — CID 56682519

IUPAC[4-[[(4-chlorophenyl)-pyridin-3-ylmethyl]amino]piperidin-1-yl]-cyclopropylmethanone;hydrochloride
SMILESCl.O=C(C1CC1)N1CCC(NC(c2ccc(Cl)cc2)c2cccnc2)CC1
InChIInChI=1S/C21H24ClN3O.ClH/c22-18-7-5-15(6-8-18)20(17-2-1-11-23-14-17)24-19-9-12-25(13-10-19)21(26)16-3-4-16;/h1-2,5-8,11,14,16,19-20,24H,3-4,9-10,12-13H2;1H
InChIKeyBMLYMCFWZIUSNO-UHFFFAOYSA-N
MW406.36 g/mol
LogP4.24
Rot. Bonds5

About [4-[[(4-chlorophenyl)-pyridin-3-ylmethyl]amino]piperidin-1-yl]-cyclopropylmethanone;hydrochloride

[4-[[(4-chlorophenyl)-pyridin-3-ylmethyl]amino]piperidin-1-yl]-cyclopropylmethanone;hydrochloride (PubChem CID 56682519) has the molecular formula C21H25Cl2N3O and a molecular weight of 406.36 g/mol. Its IUPAC name is [4-[[(4-chlorophenyl)-pyridin-3-ylmethyl]amino]piperidin-1-yl]-cyclopropylmethanone;hydrochloride.

Molecular Properties

Compound Name[4-[[(4-chlorophenyl)-pyridin-3-ylmethyl]amino]piperidin-1-yl]-cyclopropylmethanone;hydrochloride
PubChem CID56682519
Molecular FormulaC21H25Cl2N3O
Molecular Weight406.36 g/mol
Exact Mass405.14
IUPAC Name[4-[[(4-chlorophenyl)-pyridin-3-ylmethyl]amino]piperidin-1-yl]-cyclopropylmethanone;hydrochloride
SMILESCl.O=C(C1CC1)N1CCC(NC(c2ccc(Cl)cc2)c2cccnc2)CC1
InChIInChI=1S/C21H24ClN3O.ClH/c22-18-7-5-15(6-8-18)20(17-2-1-11-23-14-17)24-19-9-12-25(13-10-19)21(26)16-3-4-16;/h1-2,5-8,11,14,16,19-20,24H,3-4,9-10,12-13H2;1H
InChIKeyBMLYMCFWZIUSNO-UHFFFAOYSA-N
XLogP4.24
TPSA45.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.36
LogP ≤ 54.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [4-[[(4-chlorophenyl)-pyridin-3-ylmethyl]amino]piperidin-1-yl]-cyclopropylmethanone;hydrochloride?
The IUPAC name of [4-[[(4-chlorophenyl)-pyridin-3-ylmethyl]amino]piperidin-1-yl]-cyclopropylmethanone;hydrochloride (CID 56682519) is [4-[[(4-chlorophenyl)-pyridin-3-ylmethyl]amino]piperidin-1-yl]-cyclopropylmethanone;hydrochloride.
What is the SMILES notation for [4-[[(4-chlorophenyl)-pyridin-3-ylmethyl]amino]piperidin-1-yl]-cyclopropylmethanone;hydrochloride?
The canonical SMILES for [4-[[(4-chlorophenyl)-pyridin-3-ylmethyl]amino]piperidin-1-yl]-cyclopropylmethanone;hydrochloride is Cl.O=C(C1CC1)N1CCC(NC(c2ccc(Cl)cc2)c2cccnc2)CC1.
What is the InChIKey of [4-[[(4-chlorophenyl)-pyridin-3-ylmethyl]amino]piperidin-1-yl]-cyclopropylmethanone;hydrochloride?
The InChIKey is BMLYMCFWZIUSNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24ClN3O.ClH/c22-18-7-5-15(6-8-18)20(17-2-1-11-23-14-17)24-19-9-12-25(13-10-19)21(26)16-3-4-16;/h1-2,5-8,11,14,16,19-20,24H,3-4,9-10,12-13H2;1H.
What are the key properties of [4-[[(4-chlorophenyl)-pyridin-3-ylmethyl]amino]piperidin-1-yl]-cyclopropylmethanone;hydrochloride?
[4-[[(4-chlorophenyl)-pyridin-3-ylmethyl]amino]piperidin-1-yl]-cyclopropylmethanone;hydrochloride has a molecular weight of 406.36 g/mol, XLogP of 4.24, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[(4-chlorophenyl)-pyridin-3-ylmethyl]amino]piperidin-1-yl]-cyclopropylmethanone;hydrochloride is sourced from PubChem (CID 56682519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).