2-[[(Z)-1-[3-(piperidin-1-ylmethyl)phenoxy]but-2-enyl]amino]-5,6,7,8-tetrahydro-3H-quinazolin-4-one

C24H32N4O2 — CID 139610341

IUPAC2-[[(Z)-1-[3-(piperidin-1-ylmethyl)phenoxy]but-2-enyl]amino]-5,6,7,8-tetrahydro-3H-quinazolin-4-one
SMILESC/C=C\C(Nc1nc2c(c(=O)[nH]1)CCCC2)Oc1cccc(CN2CCCCC2)c1
InChIInChI=1S/C24H32N4O2/c1-2-9-22(26-24-25-21-13-5-4-12-20(21)23(29)27-24)30-19-11-8-10-18(16-19)17-28-14-6-3-7-15-28/h2,8-11,16,22H,3-7,12-15,17H2,1H3,(H2,25,26,27,29)/b9-2-
InChIKeyWBUBQBWEJJCKFR-MBXJOHMKSA-N
MW408.55 g/mol
LogP4.03
Rot. Bonds7

About 2-[[(Z)-1-[3-(piperidin-1-ylmethyl)phenoxy]but-2-enyl]amino]-5,6,7,8-tetrahydro-3H-quinazolin-4-one

2-[[(Z)-1-[3-(piperidin-1-ylmethyl)phenoxy]but-2-enyl]amino]-5,6,7,8-tetrahydro-3H-quinazolin-4-one (PubChem CID 139610341) has the molecular formula C24H32N4O2 and a molecular weight of 408.55 g/mol. Its IUPAC name is 2-[[(Z)-1-[3-(piperidin-1-ylmethyl)phenoxy]but-2-enyl]amino]-5,6,7,8-tetrahydro-3H-quinazolin-4-one.

Molecular Properties

Compound Name2-[[(Z)-1-[3-(piperidin-1-ylmethyl)phenoxy]but-2-enyl]amino]-5,6,7,8-tetrahydro-3H-quinazolin-4-one
PubChem CID139610341
Molecular FormulaC24H32N4O2
Molecular Weight408.55 g/mol
Exact Mass408.25
IUPAC Name2-[[(Z)-1-[3-(piperidin-1-ylmethyl)phenoxy]but-2-enyl]amino]-5,6,7,8-tetrahydro-3H-quinazolin-4-one
SMILESC/C=C\C(Nc1nc2c(c(=O)[nH]1)CCCC2)Oc1cccc(CN2CCCCC2)c1
InChIInChI=1S/C24H32N4O2/c1-2-9-22(26-24-25-21-13-5-4-12-20(21)23(29)27-24)30-19-11-8-10-18(16-19)17-28-14-6-3-7-15-28/h2,8-11,16,22H,3-7,12-15,17H2,1H3,(H2,25,26,27,29)/b9-2-
InChIKeyWBUBQBWEJJCKFR-MBXJOHMKSA-N
XLogP4.03
TPSA70.25 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.55
LogP ≤ 54.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[(Z)-1-[3-(piperidin-1-ylmethyl)phenoxy]but-2-enyl]amino]-5,6,7,8-tetrahydro-3H-quinazolin-4-one?
The IUPAC name of 2-[[(Z)-1-[3-(piperidin-1-ylmethyl)phenoxy]but-2-enyl]amino]-5,6,7,8-tetrahydro-3H-quinazolin-4-one (CID 139610341) is 2-[[(Z)-1-[3-(piperidin-1-ylmethyl)phenoxy]but-2-enyl]amino]-5,6,7,8-tetrahydro-3H-quinazolin-4-one.
What is the SMILES notation for 2-[[(Z)-1-[3-(piperidin-1-ylmethyl)phenoxy]but-2-enyl]amino]-5,6,7,8-tetrahydro-3H-quinazolin-4-one?
The canonical SMILES for 2-[[(Z)-1-[3-(piperidin-1-ylmethyl)phenoxy]but-2-enyl]amino]-5,6,7,8-tetrahydro-3H-quinazolin-4-one is C/C=C\C(Nc1nc2c(c(=O)[nH]1)CCCC2)Oc1cccc(CN2CCCCC2)c1.
What is the InChIKey of 2-[[(Z)-1-[3-(piperidin-1-ylmethyl)phenoxy]but-2-enyl]amino]-5,6,7,8-tetrahydro-3H-quinazolin-4-one?
The InChIKey is WBUBQBWEJJCKFR-MBXJOHMKSA-N. The full InChI is InChI=1S/C24H32N4O2/c1-2-9-22(26-24-25-21-13-5-4-12-20(21)23(29)27-24)30-19-11-8-10-18(16-19)17-28-14-6-3-7-15-28/h2,8-11,16,22H,3-7,12-15,17H2,1H3,(H2,25,26,27,29)/b9-2-.
What are the key properties of 2-[[(Z)-1-[3-(piperidin-1-ylmethyl)phenoxy]but-2-enyl]amino]-5,6,7,8-tetrahydro-3H-quinazolin-4-one?
2-[[(Z)-1-[3-(piperidin-1-ylmethyl)phenoxy]but-2-enyl]amino]-5,6,7,8-tetrahydro-3H-quinazolin-4-one has a molecular weight of 408.55 g/mol, XLogP of 4.03, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(Z)-1-[3-(piperidin-1-ylmethyl)phenoxy]but-2-enyl]amino]-5,6,7,8-tetrahydro-3H-quinazolin-4-one is sourced from PubChem (CID 139610341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).