N-[(4-chlorophenyl)-pyridin-2-ylmethyl]-N-(piperidin-4-ylmethyl)propan-2-amine;hydrochloride

C21H29Cl2N3 — CID 121413091

IUPACN-[(4-chlorophenyl)-pyridin-2-ylmethyl]-N-(piperidin-4-ylmethyl)propan-2-amine;hydrochloride
SMILESCC(C)N(CC1CCNCC1)C(c1ccc(Cl)cc1)c1ccccn1.Cl
InChIInChI=1S/C21H28ClN3.ClH/c1-16(2)25(15-17-10-13-23-14-11-17)21(20-5-3-4-12-24-20)18-6-8-19(22)9-7-18;/h3-9,12,16-17,21,23H,10-11,13-15H2,1-2H3;1H
InChIKeyPVROKNCIFKVBOB-UHFFFAOYSA-N
MW394.39 g/mol
LogP4.96
Rot. Bonds6

About N-[(4-chlorophenyl)-pyridin-2-ylmethyl]-N-(piperidin-4-ylmethyl)propan-2-amine;hydrochloride

N-[(4-chlorophenyl)-pyridin-2-ylmethyl]-N-(piperidin-4-ylmethyl)propan-2-amine;hydrochloride (PubChem CID 121413091) has the molecular formula C21H29Cl2N3 and a molecular weight of 394.39 g/mol. Its IUPAC name is N-[(4-chlorophenyl)-pyridin-2-ylmethyl]-N-(piperidin-4-ylmethyl)propan-2-amine;hydrochloride.

Molecular Properties

Compound NameN-[(4-chlorophenyl)-pyridin-2-ylmethyl]-N-(piperidin-4-ylmethyl)propan-2-amine;hydrochloride
PubChem CID121413091
Molecular FormulaC21H29Cl2N3
Molecular Weight394.39 g/mol
Exact Mass393.17
IUPAC NameN-[(4-chlorophenyl)-pyridin-2-ylmethyl]-N-(piperidin-4-ylmethyl)propan-2-amine;hydrochloride
SMILESCC(C)N(CC1CCNCC1)C(c1ccc(Cl)cc1)c1ccccn1.Cl
InChIInChI=1S/C21H28ClN3.ClH/c1-16(2)25(15-17-10-13-23-14-11-17)21(20-5-3-4-12-24-20)18-6-8-19(22)9-7-18;/h3-9,12,16-17,21,23H,10-11,13-15H2,1-2H3;1H
InChIKeyPVROKNCIFKVBOB-UHFFFAOYSA-N
XLogP4.96
TPSA28.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.39
LogP ≤ 54.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[(4-chlorophenyl)-pyridin-2-ylmethyl]-N-(piperidin-4-ylmethyl)propan-2-amine;hydrochloride?
The IUPAC name of N-[(4-chlorophenyl)-pyridin-2-ylmethyl]-N-(piperidin-4-ylmethyl)propan-2-amine;hydrochloride (CID 121413091) is N-[(4-chlorophenyl)-pyridin-2-ylmethyl]-N-(piperidin-4-ylmethyl)propan-2-amine;hydrochloride.
What is the SMILES notation for N-[(4-chlorophenyl)-pyridin-2-ylmethyl]-N-(piperidin-4-ylmethyl)propan-2-amine;hydrochloride?
The canonical SMILES for N-[(4-chlorophenyl)-pyridin-2-ylmethyl]-N-(piperidin-4-ylmethyl)propan-2-amine;hydrochloride is CC(C)N(CC1CCNCC1)C(c1ccc(Cl)cc1)c1ccccn1.Cl.
What is the InChIKey of N-[(4-chlorophenyl)-pyridin-2-ylmethyl]-N-(piperidin-4-ylmethyl)propan-2-amine;hydrochloride?
The InChIKey is PVROKNCIFKVBOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28ClN3.ClH/c1-16(2)25(15-17-10-13-23-14-11-17)21(20-5-3-4-12-24-20)18-6-8-19(22)9-7-18;/h3-9,12,16-17,21,23H,10-11,13-15H2,1-2H3;1H.
What are the key properties of N-[(4-chlorophenyl)-pyridin-2-ylmethyl]-N-(piperidin-4-ylmethyl)propan-2-amine;hydrochloride?
N-[(4-chlorophenyl)-pyridin-2-ylmethyl]-N-(piperidin-4-ylmethyl)propan-2-amine;hydrochloride has a molecular weight of 394.39 g/mol, XLogP of 4.96, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-chlorophenyl)-pyridin-2-ylmethyl]-N-(piperidin-4-ylmethyl)propan-2-amine;hydrochloride is sourced from PubChem (CID 121413091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).