4-[4-[2-(dimethylamino)ethylamino]phenyl]-2-[2-[1-[(E)-2-methyl-3-phenylprop-2-enyl]piperidin-4-yl]ethyl]-1,2,4-triazol-3-one;hydrochloride

C29H41ClN6O — CID 11685095

IUPAC4-[4-[2-(dimethylamino)ethylamino]phenyl]-2-[2-[1-[(E)-2-methyl-3-phenylprop-2-enyl]piperidin-4-yl]ethyl]-1,2,4-triazol-3-one;hydrochloride
SMILESC/C(=C\c1ccccc1)CN1CCC(CCn2ncn(-c3ccc(NCCN(C)C)cc3)c2=O)CC1.Cl
InChIInChI=1S/C29H40N6O.ClH/c1-24(21-26-7-5-4-6-8-26)22-33-17-13-25(14-18-33)15-19-35-29(36)34(23-31-35)28-11-9-27(10-12-28)30-16-20-32(2)3;/h4-12,21,23,25,30H,13-20,22H2,1-3H3;1H/b24-21+;
InChIKeyILEHYVWJBFPKAA-BBCFSJFZSA-N
MW525.14 g/mol
LogP4.63
Rot. Bonds11

About 4-[4-[2-(dimethylamino)ethylamino]phenyl]-2-[2-[1-[(E)-2-methyl-3-phenylprop-2-enyl]piperidin-4-yl]ethyl]-1,2,4-triazol-3-one;hydrochloride

4-[4-[2-(dimethylamino)ethylamino]phenyl]-2-[2-[1-[(E)-2-methyl-3-phenylprop-2-enyl]piperidin-4-yl]ethyl]-1,2,4-triazol-3-one;hydrochloride (PubChem CID 11685095) has the molecular formula C29H41ClN6O and a molecular weight of 525.14 g/mol. Its IUPAC name is 4-[4-[2-(dimethylamino)ethylamino]phenyl]-2-[2-[1-[(E)-2-methyl-3-phenylprop-2-enyl]piperidin-4-yl]ethyl]-1,2,4-triazol-3-one;hydrochloride.

Molecular Properties

Compound Name4-[4-[2-(dimethylamino)ethylamino]phenyl]-2-[2-[1-[(E)-2-methyl-3-phenylprop-2-enyl]piperidin-4-yl]ethyl]-1,2,4-triazol-3-one;hydrochloride
PubChem CID11685095
Molecular FormulaC29H41ClN6O
Molecular Weight525.14 g/mol
Exact Mass524.30
IUPAC Name4-[4-[2-(dimethylamino)ethylamino]phenyl]-2-[2-[1-[(E)-2-methyl-3-phenylprop-2-enyl]piperidin-4-yl]ethyl]-1,2,4-triazol-3-one;hydrochloride
SMILESC/C(=C\c1ccccc1)CN1CCC(CCn2ncn(-c3ccc(NCCN(C)C)cc3)c2=O)CC1.Cl
InChIInChI=1S/C29H40N6O.ClH/c1-24(21-26-7-5-4-6-8-26)22-33-17-13-25(14-18-33)15-19-35-29(36)34(23-31-35)28-11-9-27(10-12-28)30-16-20-32(2)3;/h4-12,21,23,25,30H,13-20,22H2,1-3H3;1H/b24-21+;
InChIKeyILEHYVWJBFPKAA-BBCFSJFZSA-N
XLogP4.63
TPSA58.33 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500525.14
LogP ≤ 54.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 4-[4-[2-(dimethylamino)ethylamino]phenyl]-2-[2-[1-[(E)-2-methyl-3-phenylprop-2-enyl]piperidin-4-yl]ethyl]-1,2,4-triazol-3-one;hydrochloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[2-(dimethylamino)ethylamino]phenyl]-2-[2-[1-[(E)-2-methyl-3-phenylprop-2-enyl]piperidin-4-yl]ethyl]-1,2,4-triazol-3-one;hydrochloride?
The IUPAC name of 4-[4-[2-(dimethylamino)ethylamino]phenyl]-2-[2-[1-[(E)-2-methyl-3-phenylprop-2-enyl]piperidin-4-yl]ethyl]-1,2,4-triazol-3-one;hydrochloride (CID 11685095) is 4-[4-[2-(dimethylamino)ethylamino]phenyl]-2-[2-[1-[(E)-2-methyl-3-phenylprop-2-enyl]piperidin-4-yl]ethyl]-1,2,4-triazol-3-one;hydrochloride.
What is the SMILES notation for 4-[4-[2-(dimethylamino)ethylamino]phenyl]-2-[2-[1-[(E)-2-methyl-3-phenylprop-2-enyl]piperidin-4-yl]ethyl]-1,2,4-triazol-3-one;hydrochloride?
The canonical SMILES for 4-[4-[2-(dimethylamino)ethylamino]phenyl]-2-[2-[1-[(E)-2-methyl-3-phenylprop-2-enyl]piperidin-4-yl]ethyl]-1,2,4-triazol-3-one;hydrochloride is C/C(=C\c1ccccc1)CN1CCC(CCn2ncn(-c3ccc(NCCN(C)C)cc3)c2=O)CC1.Cl.
What is the InChIKey of 4-[4-[2-(dimethylamino)ethylamino]phenyl]-2-[2-[1-[(E)-2-methyl-3-phenylprop-2-enyl]piperidin-4-yl]ethyl]-1,2,4-triazol-3-one;hydrochloride?
The InChIKey is ILEHYVWJBFPKAA-BBCFSJFZSA-N. The full InChI is InChI=1S/C29H40N6O.ClH/c1-24(21-26-7-5-4-6-8-26)22-33-17-13-25(14-18-33)15-19-35-29(36)34(23-31-35)28-11-9-27(10-12-28)30-16-20-32(2)3;/h4-12,21,23,25,30H,13-20,22H2,1-3H3;1H/b24-21+;.
What are the key properties of 4-[4-[2-(dimethylamino)ethylamino]phenyl]-2-[2-[1-[(E)-2-methyl-3-phenylprop-2-enyl]piperidin-4-yl]ethyl]-1,2,4-triazol-3-one;hydrochloride?
4-[4-[2-(dimethylamino)ethylamino]phenyl]-2-[2-[1-[(E)-2-methyl-3-phenylprop-2-enyl]piperidin-4-yl]ethyl]-1,2,4-triazol-3-one;hydrochloride has a molecular weight of 525.14 g/mol, XLogP of 4.63, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[2-(dimethylamino)ethylamino]phenyl]-2-[2-[1-[(E)-2-methyl-3-phenylprop-2-enyl]piperidin-4-yl]ethyl]-1,2,4-triazol-3-one;hydrochloride is sourced from PubChem (CID 11685095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).