N-benzyl-2-[3-(4-cyclohexylphenyl)-2-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]-4H-quinazolin-4-yl]acetamide;hydrochloride

C37H49ClN6O — CID 90655099

IUPACN-benzyl-2-[3-(4-cyclohexylphenyl)-2-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]-4H-quinazolin-4-yl]acetamide;hydrochloride
SMILESCN(C)CCN1CCN(C2=Nc3ccccc3C(CC(=O)NCc3ccccc3)N2c2ccc(C3CCCCC3)cc2)CC1.Cl
InChIInChI=1S/C37H48N6O.ClH/c1-40(2)21-22-41-23-25-42(26-24-41)37-39-34-16-10-9-15-33(34)35(27-36(44)38-28-29-11-5-3-6-12-29)43(37)32-19-17-31(18-20-32)30-13-7-4-8-14-30;/h3,5-6,9-12,15-20,30,35H,4,7-8,13-14,21-28H2,1-2H3,(H,38,44);1H
InChIKeyPYBCDFLCZQRJLW-UHFFFAOYSA-N
MW629.29 g/mol
LogP6.59
Rot. Bonds9

About N-benzyl-2-[3-(4-cyclohexylphenyl)-2-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]-4H-quinazolin-4-yl]acetamide;hydrochloride

N-benzyl-2-[3-(4-cyclohexylphenyl)-2-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]-4H-quinazolin-4-yl]acetamide;hydrochloride (PubChem CID 90655099) has the molecular formula C37H49ClN6O and a molecular weight of 629.29 g/mol. Its IUPAC name is N-benzyl-2-[3-(4-cyclohexylphenyl)-2-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]-4H-quinazolin-4-yl]acetamide;hydrochloride.

Molecular Properties

Compound NameN-benzyl-2-[3-(4-cyclohexylphenyl)-2-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]-4H-quinazolin-4-yl]acetamide;hydrochloride
PubChem CID90655099
Molecular FormulaC37H49ClN6O
Molecular Weight629.29 g/mol
Exact Mass628.37
IUPAC NameN-benzyl-2-[3-(4-cyclohexylphenyl)-2-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]-4H-quinazolin-4-yl]acetamide;hydrochloride
SMILESCN(C)CCN1CCN(C2=Nc3ccccc3C(CC(=O)NCc3ccccc3)N2c2ccc(C3CCCCC3)cc2)CC1.Cl
InChIInChI=1S/C37H48N6O.ClH/c1-40(2)21-22-41-23-25-42(26-24-41)37-39-34-16-10-9-15-33(34)35(27-36(44)38-28-29-11-5-3-6-12-29)43(37)32-19-17-31(18-20-32)30-13-7-4-8-14-30;/h3,5-6,9-12,15-20,30,35H,4,7-8,13-14,21-28H2,1-2H3,(H,38,44);1H
InChIKeyPYBCDFLCZQRJLW-UHFFFAOYSA-N
XLogP6.59
TPSA54.42 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500629.29
LogP ≤ 56.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-benzyl-2-[3-(4-cyclohexylphenyl)-2-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]-4H-quinazolin-4-yl]acetamide;hydrochloride?
The IUPAC name of N-benzyl-2-[3-(4-cyclohexylphenyl)-2-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]-4H-quinazolin-4-yl]acetamide;hydrochloride (CID 90655099) is N-benzyl-2-[3-(4-cyclohexylphenyl)-2-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]-4H-quinazolin-4-yl]acetamide;hydrochloride.
What is the SMILES notation for N-benzyl-2-[3-(4-cyclohexylphenyl)-2-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]-4H-quinazolin-4-yl]acetamide;hydrochloride?
The canonical SMILES for N-benzyl-2-[3-(4-cyclohexylphenyl)-2-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]-4H-quinazolin-4-yl]acetamide;hydrochloride is CN(C)CCN1CCN(C2=Nc3ccccc3C(CC(=O)NCc3ccccc3)N2c2ccc(C3CCCCC3)cc2)CC1.Cl.
What is the InChIKey of N-benzyl-2-[3-(4-cyclohexylphenyl)-2-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]-4H-quinazolin-4-yl]acetamide;hydrochloride?
The InChIKey is PYBCDFLCZQRJLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H48N6O.ClH/c1-40(2)21-22-41-23-25-42(26-24-41)37-39-34-16-10-9-15-33(34)35(27-36(44)38-28-29-11-5-3-6-12-29)43(37)32-19-17-31(18-20-32)30-13-7-4-8-14-30;/h3,5-6,9-12,15-20,30,35H,4,7-8,13-14,21-28H2,1-2H3,(H,38,44);1H.
What are the key properties of N-benzyl-2-[3-(4-cyclohexylphenyl)-2-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]-4H-quinazolin-4-yl]acetamide;hydrochloride?
N-benzyl-2-[3-(4-cyclohexylphenyl)-2-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]-4H-quinazolin-4-yl]acetamide;hydrochloride has a molecular weight of 629.29 g/mol, XLogP of 6.59, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-2-[3-(4-cyclohexylphenyl)-2-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]-4H-quinazolin-4-yl]acetamide;hydrochloride is sourced from PubChem (CID 90655099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).