4-amino-N-[2-[4-(2-chlorophenyl)piperazin-1-yl]ethyl]-N-(5,6,7,8-tetrahydroquinazolin-4-yl)benzamide

C27H31ClN6O — CID 139801446

IUPAC4-amino-N-[2-[4-(2-chlorophenyl)piperazin-1-yl]ethyl]-N-(5,6,7,8-tetrahydroquinazolin-4-yl)benzamide
SMILESNc1ccc(C(=O)N(CCN2CCN(c3ccccc3Cl)CC2)c2ncnc3c2CCCC3)cc1
InChIInChI=1S/C27H31ClN6O/c28-23-6-2-4-8-25(23)33-16-13-32(14-17-33)15-18-34(27(35)20-9-11-21(29)12-10-20)26-22-5-1-3-7-24(22)30-19-31-26/h2,4,6,8-12,19H,1,3,5,7,13-18,29H2
InChIKeyBCWLPBFBZGEOOA-UHFFFAOYSA-N
MW491.04 g/mol
LogP4.06
Rot. Bonds6

About 4-amino-N-[2-[4-(2-chlorophenyl)piperazin-1-yl]ethyl]-N-(5,6,7,8-tetrahydroquinazolin-4-yl)benzamide

4-amino-N-[2-[4-(2-chlorophenyl)piperazin-1-yl]ethyl]-N-(5,6,7,8-tetrahydroquinazolin-4-yl)benzamide (PubChem CID 139801446) has the molecular formula C27H31ClN6O and a molecular weight of 491.04 g/mol. Its IUPAC name is 4-amino-N-[2-[4-(2-chlorophenyl)piperazin-1-yl]ethyl]-N-(5,6,7,8-tetrahydroquinazolin-4-yl)benzamide.

Molecular Properties

Compound Name4-amino-N-[2-[4-(2-chlorophenyl)piperazin-1-yl]ethyl]-N-(5,6,7,8-tetrahydroquinazolin-4-yl)benzamide
PubChem CID139801446
Molecular FormulaC27H31ClN6O
Molecular Weight491.04 g/mol
Exact Mass490.22
IUPAC Name4-amino-N-[2-[4-(2-chlorophenyl)piperazin-1-yl]ethyl]-N-(5,6,7,8-tetrahydroquinazolin-4-yl)benzamide
SMILESNc1ccc(C(=O)N(CCN2CCN(c3ccccc3Cl)CC2)c2ncnc3c2CCCC3)cc1
InChIInChI=1S/C27H31ClN6O/c28-23-6-2-4-8-25(23)33-16-13-32(14-17-33)15-18-34(27(35)20-9-11-21(29)12-10-20)26-22-5-1-3-7-24(22)30-19-31-26/h2,4,6,8-12,19H,1,3,5,7,13-18,29H2
InChIKeyBCWLPBFBZGEOOA-UHFFFAOYSA-N
XLogP4.06
TPSA78.59 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.04
LogP ≤ 54.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-amino-N-[2-[4-(2-chlorophenyl)piperazin-1-yl]ethyl]-N-(5,6,7,8-tetrahydroquinazolin-4-yl)benzamide?
The IUPAC name of 4-amino-N-[2-[4-(2-chlorophenyl)piperazin-1-yl]ethyl]-N-(5,6,7,8-tetrahydroquinazolin-4-yl)benzamide (CID 139801446) is 4-amino-N-[2-[4-(2-chlorophenyl)piperazin-1-yl]ethyl]-N-(5,6,7,8-tetrahydroquinazolin-4-yl)benzamide.
What is the SMILES notation for 4-amino-N-[2-[4-(2-chlorophenyl)piperazin-1-yl]ethyl]-N-(5,6,7,8-tetrahydroquinazolin-4-yl)benzamide?
The canonical SMILES for 4-amino-N-[2-[4-(2-chlorophenyl)piperazin-1-yl]ethyl]-N-(5,6,7,8-tetrahydroquinazolin-4-yl)benzamide is Nc1ccc(C(=O)N(CCN2CCN(c3ccccc3Cl)CC2)c2ncnc3c2CCCC3)cc1.
What is the InChIKey of 4-amino-N-[2-[4-(2-chlorophenyl)piperazin-1-yl]ethyl]-N-(5,6,7,8-tetrahydroquinazolin-4-yl)benzamide?
The InChIKey is BCWLPBFBZGEOOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31ClN6O/c28-23-6-2-4-8-25(23)33-16-13-32(14-17-33)15-18-34(27(35)20-9-11-21(29)12-10-20)26-22-5-1-3-7-24(22)30-19-31-26/h2,4,6,8-12,19H,1,3,5,7,13-18,29H2.
What are the key properties of 4-amino-N-[2-[4-(2-chlorophenyl)piperazin-1-yl]ethyl]-N-(5,6,7,8-tetrahydroquinazolin-4-yl)benzamide?
4-amino-N-[2-[4-(2-chlorophenyl)piperazin-1-yl]ethyl]-N-(5,6,7,8-tetrahydroquinazolin-4-yl)benzamide has a molecular weight of 491.04 g/mol, XLogP of 4.06, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-N-[2-[4-(2-chlorophenyl)piperazin-1-yl]ethyl]-N-(5,6,7,8-tetrahydroquinazolin-4-yl)benzamide is sourced from PubChem (CID 139801446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).