N-[7-[(Z)-1-[(E)-pent-2-en-2-yl]oxyprop-1-enyl]quinazolin-2-yl]formamide;N,N,4-trimethylcyclohexan-1-amine

C26H38N4O2 — CID 142583531

IUPACN-[7-[(Z)-1-[(E)-pent-2-en-2-yl]oxyprop-1-enyl]quinazolin-2-yl]formamide;N,N,4-trimethylcyclohexan-1-amine
SMILESC/C=C(\O/C(C)=C/CC)c1ccc2cnc(NC=O)nc2c1.CC1CCC(N(C)C)CC1
InChIInChI=1S/C17H19N3O2.C9H19N/c1-4-6-12(3)22-16(5-2)13-7-8-14-10-18-17(19-11-21)20-15(14)9-13;1-8-4-6-9(7-5-8)10(2)3/h5-11H,4H2,1-3H3,(H,18,19,20,21);8-9H,4-7H2,1-3H3/b12-6+,16-5-;
InChIKeyQWAKHAIUKMOPSV-RVLZLYBGSA-N
MW438.62 g/mol
LogP6.02
Rot. Bonds7

About N-[7-[(Z)-1-[(E)-pent-2-en-2-yl]oxyprop-1-enyl]quinazolin-2-yl]formamide;N,N,4-trimethylcyclohexan-1-amine

N-[7-[(Z)-1-[(E)-pent-2-en-2-yl]oxyprop-1-enyl]quinazolin-2-yl]formamide;N,N,4-trimethylcyclohexan-1-amine (PubChem CID 142583531) has the molecular formula C26H38N4O2 and a molecular weight of 438.62 g/mol. Its IUPAC name is N-[7-[(Z)-1-[(E)-pent-2-en-2-yl]oxyprop-1-enyl]quinazolin-2-yl]formamide;N,N,4-trimethylcyclohexan-1-amine.

Molecular Properties

Compound NameN-[7-[(Z)-1-[(E)-pent-2-en-2-yl]oxyprop-1-enyl]quinazolin-2-yl]formamide;N,N,4-trimethylcyclohexan-1-amine
PubChem CID142583531
Molecular FormulaC26H38N4O2
Molecular Weight438.62 g/mol
Exact Mass438.30
IUPAC NameN-[7-[(Z)-1-[(E)-pent-2-en-2-yl]oxyprop-1-enyl]quinazolin-2-yl]formamide;N,N,4-trimethylcyclohexan-1-amine
SMILESC/C=C(\O/C(C)=C/CC)c1ccc2cnc(NC=O)nc2c1.CC1CCC(N(C)C)CC1
InChIInChI=1S/C17H19N3O2.C9H19N/c1-4-6-12(3)22-16(5-2)13-7-8-14-10-18-17(19-11-21)20-15(14)9-13;1-8-4-6-9(7-5-8)10(2)3/h5-11H,4H2,1-3H3,(H,18,19,20,21);8-9H,4-7H2,1-3H3/b12-6+,16-5-;
InChIKeyQWAKHAIUKMOPSV-RVLZLYBGSA-N
XLogP6.02
TPSA67.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.62
LogP ≤ 56.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

N-[2-[(Z)-1-[(E)-pent-2-en-2-yl]oxyprop-1-enyl]-1,6-naphthyridin-7-yl]acetamide
CID 142584586
N-methyl-7-[(2E,5E)-5-methylocta-2,5-dien-3-yl]quinazolin-2-amine
CID 142584876
7-[(2E,5E)-5-methylocta-2,5-dien-3-yl]-N-prop-1-en-2-ylquinazolin-2-amine
CID 142584289
2-(cyclopentylamino)-N-[(2S)-1-hydroxypentan-2-yl]quinazoline-7-carboxamide
CID 58082625
2-[[(1R)-1-cyclopropylethyl]amino]quinazoline-7-carboxamide
CID 144524423
5-methyl-6-[methyl-(4-methylcyclohexyl)amino]pyridine-3-carboxylic acid
CID 80631277
7-[(Z)-1-[[(E)-but-1-enyl]-methylamino]prop-1-enyl]-N-methylquinazolin-2-amine;2-(4-fluorophenyl)-2,2-dihydroxyacetaldehyde
CID 142583731
2-(cyclopentylamino)-N-[(2S)-1-hydroxy-3-methylbutan-2-yl]quinazoline-7-carboxamide
CID 58082418
7-[(Z)-1-[(E)-but-1-enoxy]prop-1-enyl]-N-methylquinazolin-2-amine;2-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)pyridine-4-carbaldehyde
CID 142584070
N,N-dimethyl-2-[[1-[4-(propanoylamino)benzoyl]pyrrolidin-3-yl]amino]quinazoline-7-carboxamide
CID 147921458
2-[(4-hydroxycyclohexyl)amino]-N-[(2S)-1-hydroxy-3-methylbutan-2-yl]quinazoline-7-carboxamide
CID 58082378
N-[(2S)-1-cyclohexyl-3-hydroxypropan-2-yl]-2-(cyclopentylamino)quinazoline-7-carboxamide
CID 58082314

Frequently Asked Questions

What is the IUPAC name of N-[7-[(Z)-1-[(E)-pent-2-en-2-yl]oxyprop-1-enyl]quinazolin-2-yl]formamide;N,N,4-trimethylcyclohexan-1-amine?
The IUPAC name of N-[7-[(Z)-1-[(E)-pent-2-en-2-yl]oxyprop-1-enyl]quinazolin-2-yl]formamide;N,N,4-trimethylcyclohexan-1-amine (CID 142583531) is N-[7-[(Z)-1-[(E)-pent-2-en-2-yl]oxyprop-1-enyl]quinazolin-2-yl]formamide;N,N,4-trimethylcyclohexan-1-amine.
What is the SMILES notation for N-[7-[(Z)-1-[(E)-pent-2-en-2-yl]oxyprop-1-enyl]quinazolin-2-yl]formamide;N,N,4-trimethylcyclohexan-1-amine?
The canonical SMILES for N-[7-[(Z)-1-[(E)-pent-2-en-2-yl]oxyprop-1-enyl]quinazolin-2-yl]formamide;N,N,4-trimethylcyclohexan-1-amine is C/C=C(\O/C(C)=C/CC)c1ccc2cnc(NC=O)nc2c1.CC1CCC(N(C)C)CC1.
What is the InChIKey of N-[7-[(Z)-1-[(E)-pent-2-en-2-yl]oxyprop-1-enyl]quinazolin-2-yl]formamide;N,N,4-trimethylcyclohexan-1-amine?
The InChIKey is QWAKHAIUKMOPSV-RVLZLYBGSA-N. The full InChI is InChI=1S/C17H19N3O2.C9H19N/c1-4-6-12(3)22-16(5-2)13-7-8-14-10-18-17(19-11-21)20-15(14)9-13;1-8-4-6-9(7-5-8)10(2)3/h5-11H,4H2,1-3H3,(H,18,19,20,21);8-9H,4-7H2,1-3H3/b12-6+,16-5-;.
What are the key properties of N-[7-[(Z)-1-[(E)-pent-2-en-2-yl]oxyprop-1-enyl]quinazolin-2-yl]formamide;N,N,4-trimethylcyclohexan-1-amine?
N-[7-[(Z)-1-[(E)-pent-2-en-2-yl]oxyprop-1-enyl]quinazolin-2-yl]formamide;N,N,4-trimethylcyclohexan-1-amine has a molecular weight of 438.62 g/mol, XLogP of 6.02, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[7-[(Z)-1-[(E)-pent-2-en-2-yl]oxyprop-1-enyl]quinazolin-2-yl]formamide;N,N,4-trimethylcyclohexan-1-amine is sourced from PubChem (CID 142583531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).