(E)-N-[2-[di(propan-2-yl)amino]ethyl]-3-(4-oxo-6-propan-2-ylquinazolin-3-yl)prop-2-enamide

C22H32N4O2 — CID 12881345

IUPAC(E)-N-[2-[di(propan-2-yl)amino]ethyl]-3-(4-oxo-6-propan-2-ylquinazolin-3-yl)prop-2-enamide
SMILESCC(C)c1ccc2ncn(/C=C/C(=O)NCCN(C(C)C)C(C)C)c(=O)c2c1
InChIInChI=1S/C22H32N4O2/c1-15(2)18-7-8-20-19(13-18)22(28)25(14-24-20)11-9-21(27)23-10-12-26(16(3)4)17(5)6/h7-9,11,13-17H,10,12H2,1-6H3,(H,23,27)/b11-9+
InChIKeyFDKHRPKSOZEUGS-PKNBQFBNSA-N
MW384.52 g/mol
LogP3.23
Rot. Bonds8

About (E)-N-[2-[di(propan-2-yl)amino]ethyl]-3-(4-oxo-6-propan-2-ylquinazolin-3-yl)prop-2-enamide

(E)-N-[2-[di(propan-2-yl)amino]ethyl]-3-(4-oxo-6-propan-2-ylquinazolin-3-yl)prop-2-enamide (PubChem CID 12881345) has the molecular formula C22H32N4O2 and a molecular weight of 384.52 g/mol. Its IUPAC name is (E)-N-[2-[di(propan-2-yl)amino]ethyl]-3-(4-oxo-6-propan-2-ylquinazolin-3-yl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-[2-[di(propan-2-yl)amino]ethyl]-3-(4-oxo-6-propan-2-ylquinazolin-3-yl)prop-2-enamide
PubChem CID12881345
Molecular FormulaC22H32N4O2
Molecular Weight384.52 g/mol
Exact Mass384.25
IUPAC Name(E)-N-[2-[di(propan-2-yl)amino]ethyl]-3-(4-oxo-6-propan-2-ylquinazolin-3-yl)prop-2-enamide
SMILESCC(C)c1ccc2ncn(/C=C/C(=O)NCCN(C(C)C)C(C)C)c(=O)c2c1
InChIInChI=1S/C22H32N4O2/c1-15(2)18-7-8-20-19(13-18)22(28)25(14-24-20)11-9-21(27)23-10-12-26(16(3)4)17(5)6/h7-9,11,13-17H,10,12H2,1-6H3,(H,23,27)/b11-9+
InChIKeyFDKHRPKSOZEUGS-PKNBQFBNSA-N
XLogP3.23
TPSA67.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.52
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-N-[2-[di(propan-2-yl)amino]ethyl]-3-(4-oxo-6-propan-2-ylquinazolin-3-yl)prop-2-enamide?
The IUPAC name of (E)-N-[2-[di(propan-2-yl)amino]ethyl]-3-(4-oxo-6-propan-2-ylquinazolin-3-yl)prop-2-enamide (CID 12881345) is (E)-N-[2-[di(propan-2-yl)amino]ethyl]-3-(4-oxo-6-propan-2-ylquinazolin-3-yl)prop-2-enamide.
What is the SMILES notation for (E)-N-[2-[di(propan-2-yl)amino]ethyl]-3-(4-oxo-6-propan-2-ylquinazolin-3-yl)prop-2-enamide?
The canonical SMILES for (E)-N-[2-[di(propan-2-yl)amino]ethyl]-3-(4-oxo-6-propan-2-ylquinazolin-3-yl)prop-2-enamide is CC(C)c1ccc2ncn(/C=C/C(=O)NCCN(C(C)C)C(C)C)c(=O)c2c1.
What is the InChIKey of (E)-N-[2-[di(propan-2-yl)amino]ethyl]-3-(4-oxo-6-propan-2-ylquinazolin-3-yl)prop-2-enamide?
The InChIKey is FDKHRPKSOZEUGS-PKNBQFBNSA-N. The full InChI is InChI=1S/C22H32N4O2/c1-15(2)18-7-8-20-19(13-18)22(28)25(14-24-20)11-9-21(27)23-10-12-26(16(3)4)17(5)6/h7-9,11,13-17H,10,12H2,1-6H3,(H,23,27)/b11-9+.
What are the key properties of (E)-N-[2-[di(propan-2-yl)amino]ethyl]-3-(4-oxo-6-propan-2-ylquinazolin-3-yl)prop-2-enamide?
(E)-N-[2-[di(propan-2-yl)amino]ethyl]-3-(4-oxo-6-propan-2-ylquinazolin-3-yl)prop-2-enamide has a molecular weight of 384.52 g/mol, XLogP of 3.23, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[2-[di(propan-2-yl)amino]ethyl]-3-(4-oxo-6-propan-2-ylquinazolin-3-yl)prop-2-enamide is sourced from PubChem (CID 12881345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).