1-(7-chloroquinazolin-4-yl)piperidin-4-amine;2,3-dichloro-N-[1-(7-chloroquinazolin-4-yl)piperidin-4-yl]benzamide

C33H32Cl4N8O — CID 68878734

IUPAC1-(7-chloroquinazolin-4-yl)piperidin-4-amine;2,3-dichloro-N-[1-(7-chloroquinazolin-4-yl)piperidin-4-yl]benzamide
SMILESNC1CCN(c2ncnc3cc(Cl)ccc23)CC1.O=C(NC1CCN(c2ncnc3cc(Cl)ccc23)CC1)c1cccc(Cl)c1Cl
InChIInChI=1S/C20H17Cl3N4O.C13H15ClN4/c21-12-4-5-14-17(10-12)24-11-25-19(14)27-8-6-13(7-9-27)26-20(28)15-2-1-3-16(22)18(15)23;14-9-1-2-11-12(7-9)16-8-17-13(11)18-5-3-10(15)4-6-18/h1-5,10-11,13H,6-9H2,(H,26,28);1-2,7-8,10H,3-6,15H2
InChIKeySZMNSQWTTHNVRY-UHFFFAOYSA-N
MW698.49 g/mol
LogP7.20
Rot. Bonds4

About 1-(7-chloroquinazolin-4-yl)piperidin-4-amine;2,3-dichloro-N-[1-(7-chloroquinazolin-4-yl)piperidin-4-yl]benzamide

1-(7-chloroquinazolin-4-yl)piperidin-4-amine;2,3-dichloro-N-[1-(7-chloroquinazolin-4-yl)piperidin-4-yl]benzamide (PubChem CID 68878734) has the molecular formula C33H32Cl4N8O and a molecular weight of 698.49 g/mol. Its IUPAC name is 1-(7-chloroquinazolin-4-yl)piperidin-4-amine;2,3-dichloro-N-[1-(7-chloroquinazolin-4-yl)piperidin-4-yl]benzamide.

Molecular Properties

Compound Name1-(7-chloroquinazolin-4-yl)piperidin-4-amine;2,3-dichloro-N-[1-(7-chloroquinazolin-4-yl)piperidin-4-yl]benzamide
PubChem CID68878734
Molecular FormulaC33H32Cl4N8O
Molecular Weight698.49 g/mol
Exact Mass696.15
IUPAC Name1-(7-chloroquinazolin-4-yl)piperidin-4-amine;2,3-dichloro-N-[1-(7-chloroquinazolin-4-yl)piperidin-4-yl]benzamide
SMILESNC1CCN(c2ncnc3cc(Cl)ccc23)CC1.O=C(NC1CCN(c2ncnc3cc(Cl)ccc23)CC1)c1cccc(Cl)c1Cl
InChIInChI=1S/C20H17Cl3N4O.C13H15ClN4/c21-12-4-5-14-17(10-12)24-11-25-19(14)27-8-6-13(7-9-27)26-20(28)15-2-1-3-16(22)18(15)23;14-9-1-2-11-12(7-9)16-8-17-13(11)18-5-3-10(15)4-6-18/h1-5,10-11,13H,6-9H2,(H,26,28);1-2,7-8,10H,3-6,15H2
InChIKeySZMNSQWTTHNVRY-UHFFFAOYSA-N
XLogP7.20
TPSA113.16 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500698.49
LogP ≤ 57.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-(7-chloroquinazolin-4-yl)piperidin-4-amine;2,3-dichloro-N-[1-(7-chloroquinazolin-4-yl)piperidin-4-yl]benzamide?
The IUPAC name of 1-(7-chloroquinazolin-4-yl)piperidin-4-amine;2,3-dichloro-N-[1-(7-chloroquinazolin-4-yl)piperidin-4-yl]benzamide (CID 68878734) is 1-(7-chloroquinazolin-4-yl)piperidin-4-amine;2,3-dichloro-N-[1-(7-chloroquinazolin-4-yl)piperidin-4-yl]benzamide.
What is the SMILES notation for 1-(7-chloroquinazolin-4-yl)piperidin-4-amine;2,3-dichloro-N-[1-(7-chloroquinazolin-4-yl)piperidin-4-yl]benzamide?
The canonical SMILES for 1-(7-chloroquinazolin-4-yl)piperidin-4-amine;2,3-dichloro-N-[1-(7-chloroquinazolin-4-yl)piperidin-4-yl]benzamide is NC1CCN(c2ncnc3cc(Cl)ccc23)CC1.O=C(NC1CCN(c2ncnc3cc(Cl)ccc23)CC1)c1cccc(Cl)c1Cl.
What is the InChIKey of 1-(7-chloroquinazolin-4-yl)piperidin-4-amine;2,3-dichloro-N-[1-(7-chloroquinazolin-4-yl)piperidin-4-yl]benzamide?
The InChIKey is SZMNSQWTTHNVRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17Cl3N4O.C13H15ClN4/c21-12-4-5-14-17(10-12)24-11-25-19(14)27-8-6-13(7-9-27)26-20(28)15-2-1-3-16(22)18(15)23;14-9-1-2-11-12(7-9)16-8-17-13(11)18-5-3-10(15)4-6-18/h1-5,10-11,13H,6-9H2,(H,26,28);1-2,7-8,10H,3-6,15H2.
What are the key properties of 1-(7-chloroquinazolin-4-yl)piperidin-4-amine;2,3-dichloro-N-[1-(7-chloroquinazolin-4-yl)piperidin-4-yl]benzamide?
1-(7-chloroquinazolin-4-yl)piperidin-4-amine;2,3-dichloro-N-[1-(7-chloroquinazolin-4-yl)piperidin-4-yl]benzamide has a molecular weight of 698.49 g/mol, XLogP of 7.20, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(7-chloroquinazolin-4-yl)piperidin-4-amine;2,3-dichloro-N-[1-(7-chloroquinazolin-4-yl)piperidin-4-yl]benzamide is sourced from PubChem (CID 68878734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).