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

C27H31ClN6O — CID 139801442

IUPAC4-amino-N-[2-[4-(4-chlorophenyl)piperazin-1-yl]ethyl]-N-(5,6,7,8-tetrahydroquinazolin-4-yl)benzamide
SMILESNc1ccc(C(=O)N(CCN2CCN(c3ccc(Cl)cc3)CC2)c2ncnc3c2CCCC3)cc1
InChIInChI=1S/C27H31ClN6O/c28-21-7-11-23(12-8-21)33-16-13-32(14-17-33)15-18-34(27(35)20-5-9-22(29)10-6-20)26-24-3-1-2-4-25(24)30-19-31-26/h5-12,19H,1-4,13-18,29H2
InChIKeyBTLQSKYZPXURQC-UHFFFAOYSA-N
MW491.04 g/mol
LogP4.06
Rot. Bonds6

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

4-amino-N-[2-[4-(4-chlorophenyl)piperazin-1-yl]ethyl]-N-(5,6,7,8-tetrahydroquinazolin-4-yl)benzamide (PubChem CID 139801442) has the molecular formula C27H31ClN6O and a molecular weight of 491.04 g/mol. Its IUPAC name is 4-amino-N-[2-[4-(4-chlorophenyl)piperazin-1-yl]ethyl]-N-(5,6,7,8-tetrahydroquinazolin-4-yl)benzamide.

Molecular Properties

Compound Name4-amino-N-[2-[4-(4-chlorophenyl)piperazin-1-yl]ethyl]-N-(5,6,7,8-tetrahydroquinazolin-4-yl)benzamide
PubChem CID139801442
Molecular FormulaC27H31ClN6O
Molecular Weight491.04 g/mol
Exact Mass490.22
IUPAC Name4-amino-N-[2-[4-(4-chlorophenyl)piperazin-1-yl]ethyl]-N-(5,6,7,8-tetrahydroquinazolin-4-yl)benzamide
SMILESNc1ccc(C(=O)N(CCN2CCN(c3ccc(Cl)cc3)CC2)c2ncnc3c2CCCC3)cc1
InChIInChI=1S/C27H31ClN6O/c28-21-7-11-23(12-8-21)33-16-13-32(14-17-33)15-18-34(27(35)20-5-9-22(29)10-6-20)26-24-3-1-2-4-25(24)30-19-31-26/h5-12,19H,1-4,13-18,29H2
InChIKeyBTLQSKYZPXURQC-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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Related Compounds

4-amino-N-[2-[4-(3,4-difluorophenyl)piperazin-1-yl]ethyl]-N-(5,6,7,8-tetrahydroquinazolin-4-yl)benzamide
CID 139801458
4-amino-N-[2-[4-(2-chlorophenyl)piperazin-1-yl]ethyl]-N-(5,6,7,8-tetrahydroquinazolin-4-yl)benzamide
CID 139801446
4-amino-N-[2-[4-(2,4-difluorophenyl)piperazin-1-yl]ethyl]-N-(5,6,7,8-tetrahydroquinazolin-4-yl)benzamide
CID 139801450
4-amino-N-[2-[4-(3-chlorophenyl)piperazin-1-yl]ethyl]-N-(2-methyl-4,5,6,7-tetrahydroindazol-3-yl)benzamide
CID 139801679
N-[2-[4-(4-chlorophenyl)piperazin-1-yl]ethyl]-N-(2-methyl-4,5,6,7-tetrahydroindazol-3-yl)benzamide
CID 139801464
4-amino-N-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]-N-(2-phenyl-4,5,6,7-tetrahydroindazol-3-yl)benzamide
CID 139801400
4-amino-N-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]-N-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)benzamide
CID 139801456
N-[2-[4-(4-fluorobenzoyl)piperidin-1-yl]ethyl]-4-nitro-N-(5,6,7,8-tetrahydroquinazolin-4-yl)benzamide
CID 139801484
N-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]-4-nitro-N-(5,6,7,8-tetrahydroisoquinolin-1-yl)benzamide
CID 139801631
4-amino-N-[2-[4-(2,4-difluorophenyl)piperazin-1-yl]ethyl]-N-(2-methyl-4,5,6,7-tetrahydroindazol-3-yl)benzamide
CID 139801670
4-chloro-N-[2-[4-(4-chlorophenyl)piperazin-1-yl]ethyl]benzamide
CID 42266927
N-[2-[4-[4-(dimethylamino)phenyl]piperazin-1-yl]ethyl]-N-(2-methyl-4,5,6,7-tetrahydroindazol-3-yl)-4-nitrobenzamide
CID 139801627

Frequently Asked Questions

What is the IUPAC name of 4-amino-N-[2-[4-(4-chlorophenyl)piperazin-1-yl]ethyl]-N-(5,6,7,8-tetrahydroquinazolin-4-yl)benzamide?
The IUPAC name of 4-amino-N-[2-[4-(4-chlorophenyl)piperazin-1-yl]ethyl]-N-(5,6,7,8-tetrahydroquinazolin-4-yl)benzamide (CID 139801442) is 4-amino-N-[2-[4-(4-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-(4-chlorophenyl)piperazin-1-yl]ethyl]-N-(5,6,7,8-tetrahydroquinazolin-4-yl)benzamide?
The canonical SMILES for 4-amino-N-[2-[4-(4-chlorophenyl)piperazin-1-yl]ethyl]-N-(5,6,7,8-tetrahydroquinazolin-4-yl)benzamide is Nc1ccc(C(=O)N(CCN2CCN(c3ccc(Cl)cc3)CC2)c2ncnc3c2CCCC3)cc1.
What is the InChIKey of 4-amino-N-[2-[4-(4-chlorophenyl)piperazin-1-yl]ethyl]-N-(5,6,7,8-tetrahydroquinazolin-4-yl)benzamide?
The InChIKey is BTLQSKYZPXURQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31ClN6O/c28-21-7-11-23(12-8-21)33-16-13-32(14-17-33)15-18-34(27(35)20-5-9-22(29)10-6-20)26-24-3-1-2-4-25(24)30-19-31-26/h5-12,19H,1-4,13-18,29H2.
What are the key properties of 4-amino-N-[2-[4-(4-chlorophenyl)piperazin-1-yl]ethyl]-N-(5,6,7,8-tetrahydroquinazolin-4-yl)benzamide?
4-amino-N-[2-[4-(4-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-(4-chlorophenyl)piperazin-1-yl]ethyl]-N-(5,6,7,8-tetrahydroquinazolin-4-yl)benzamide is sourced from PubChem (CID 139801442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).