N-[1-(4-methylphenyl)ethyl]-2-piperidin-1-ylquinazolin-4-amine;N-[2-(4-methylphenyl)propan-2-yl]-2-piperidin-1-ylquinazolin-4-amine

C45H54N8 — CID 68722967

IUPACN-[1-(4-methylphenyl)ethyl]-2-piperidin-1-ylquinazolin-4-amine;N-[2-(4-methylphenyl)propan-2-yl]-2-piperidin-1-ylquinazolin-4-amine
SMILESCc1ccc(C(C)(C)Nc2nc(N3CCCCC3)nc3ccccc23)cc1.Cc1ccc(C(C)Nc2nc(N3CCCCC3)nc3ccccc23)cc1
InChIInChI=1S/C23H28N4.C22H26N4/c1-17-11-13-18(14-12-17)23(2,3)26-21-19-9-5-6-10-20(19)24-22(25-21)27-15-7-4-8-16-27;1-16-10-12-18(13-11-16)17(2)23-21-19-8-4-5-9-20(19)24-22(25-21)26-14-6-3-7-15-26/h5-6,9-14H,4,7-8,15-16H2,1-3H3,(H,24,25,26);4-5,8-13,17H,3,6-7,14-15H2,1-2H3,(H,23,24,25)
InChIKeyDQOIFBLHUQMOSA-UHFFFAOYSA-N
MW706.98 g/mol
LogP10.38
Rot. Bonds8

About N-[1-(4-methylphenyl)ethyl]-2-piperidin-1-ylquinazolin-4-amine;N-[2-(4-methylphenyl)propan-2-yl]-2-piperidin-1-ylquinazolin-4-amine

N-[1-(4-methylphenyl)ethyl]-2-piperidin-1-ylquinazolin-4-amine;N-[2-(4-methylphenyl)propan-2-yl]-2-piperidin-1-ylquinazolin-4-amine (PubChem CID 68722967) has the molecular formula C45H54N8 and a molecular weight of 706.98 g/mol. Its IUPAC name is N-[1-(4-methylphenyl)ethyl]-2-piperidin-1-ylquinazolin-4-amine;N-[2-(4-methylphenyl)propan-2-yl]-2-piperidin-1-ylquinazolin-4-amine.

Molecular Properties

Compound NameN-[1-(4-methylphenyl)ethyl]-2-piperidin-1-ylquinazolin-4-amine;N-[2-(4-methylphenyl)propan-2-yl]-2-piperidin-1-ylquinazolin-4-amine
PubChem CID68722967
Molecular FormulaC45H54N8
Molecular Weight706.98 g/mol
Exact Mass706.45
IUPAC NameN-[1-(4-methylphenyl)ethyl]-2-piperidin-1-ylquinazolin-4-amine;N-[2-(4-methylphenyl)propan-2-yl]-2-piperidin-1-ylquinazolin-4-amine
SMILESCc1ccc(C(C)(C)Nc2nc(N3CCCCC3)nc3ccccc23)cc1.Cc1ccc(C(C)Nc2nc(N3CCCCC3)nc3ccccc23)cc1
InChIInChI=1S/C23H28N4.C22H26N4/c1-17-11-13-18(14-12-17)23(2,3)26-21-19-9-5-6-10-20(19)24-22(25-21)27-15-7-4-8-16-27;1-16-10-12-18(13-11-16)17(2)23-21-19-8-4-5-9-20(19)24-22(25-21)26-14-6-3-7-15-26/h5-6,9-14H,4,7-8,15-16H2,1-3H3,(H,24,25,26);4-5,8-13,17H,3,6-7,14-15H2,1-2H3,(H,23,24,25)
InChIKeyDQOIFBLHUQMOSA-UHFFFAOYSA-N
XLogP10.38
TPSA82.10 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500706.98
LogP ≤ 510.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[1-(4-methylphenyl)ethyl]-2-piperidin-1-ylquinazolin-4-amine;N-[2-(4-methylphenyl)propan-2-yl]-2-piperidin-1-ylquinazolin-4-amine?
The IUPAC name of N-[1-(4-methylphenyl)ethyl]-2-piperidin-1-ylquinazolin-4-amine;N-[2-(4-methylphenyl)propan-2-yl]-2-piperidin-1-ylquinazolin-4-amine (CID 68722967) is N-[1-(4-methylphenyl)ethyl]-2-piperidin-1-ylquinazolin-4-amine;N-[2-(4-methylphenyl)propan-2-yl]-2-piperidin-1-ylquinazolin-4-amine.
What is the SMILES notation for N-[1-(4-methylphenyl)ethyl]-2-piperidin-1-ylquinazolin-4-amine;N-[2-(4-methylphenyl)propan-2-yl]-2-piperidin-1-ylquinazolin-4-amine?
The canonical SMILES for N-[1-(4-methylphenyl)ethyl]-2-piperidin-1-ylquinazolin-4-amine;N-[2-(4-methylphenyl)propan-2-yl]-2-piperidin-1-ylquinazolin-4-amine is Cc1ccc(C(C)(C)Nc2nc(N3CCCCC3)nc3ccccc23)cc1.Cc1ccc(C(C)Nc2nc(N3CCCCC3)nc3ccccc23)cc1.
What is the InChIKey of N-[1-(4-methylphenyl)ethyl]-2-piperidin-1-ylquinazolin-4-amine;N-[2-(4-methylphenyl)propan-2-yl]-2-piperidin-1-ylquinazolin-4-amine?
The InChIKey is DQOIFBLHUQMOSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N4.C22H26N4/c1-17-11-13-18(14-12-17)23(2,3)26-21-19-9-5-6-10-20(19)24-22(25-21)27-15-7-4-8-16-27;1-16-10-12-18(13-11-16)17(2)23-21-19-8-4-5-9-20(19)24-22(25-21)26-14-6-3-7-15-26/h5-6,9-14H,4,7-8,15-16H2,1-3H3,(H,24,25,26);4-5,8-13,17H,3,6-7,14-15H2,1-2H3,(H,23,24,25).
What are the key properties of N-[1-(4-methylphenyl)ethyl]-2-piperidin-1-ylquinazolin-4-amine;N-[2-(4-methylphenyl)propan-2-yl]-2-piperidin-1-ylquinazolin-4-amine?
N-[1-(4-methylphenyl)ethyl]-2-piperidin-1-ylquinazolin-4-amine;N-[2-(4-methylphenyl)propan-2-yl]-2-piperidin-1-ylquinazolin-4-amine has a molecular weight of 706.98 g/mol, XLogP of 10.38, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(4-methylphenyl)ethyl]-2-piperidin-1-ylquinazolin-4-amine;N-[2-(4-methylphenyl)propan-2-yl]-2-piperidin-1-ylquinazolin-4-amine is sourced from PubChem (CID 68722967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).