7-(3-chloropropoxy)-N-[(4Z,6Z)-4-propan-2-yldeca-4,6,8,9-tetraenyl]quinazolin-4-amine

C24H30ClN3O — CID 144809113

IUPAC7-(3-chloropropoxy)-N-[(4Z,6Z)-4-propan-2-yldeca-4,6,8,9-tetraenyl]quinazolin-4-amine
SMILESC=C=C/C=C\C=C(\CCCNc1ncnc2cc(OCCCCl)ccc12)C(C)C
InChIInChI=1S/C24H30ClN3O/c1-4-5-6-7-10-20(19(2)3)11-8-15-26-24-22-13-12-21(29-16-9-14-25)17-23(22)27-18-28-24/h5-7,10,12-13,17-19H,1,8-9,11,14-16H2,2-3H3,(H,26,27,28)/b7-6-,20-10-
InChIKeyPTKODDLLJBHMFH-BQOBSDRZSA-N
MW411.98 g/mol
LogP6.31
Rot. Bonds12

About 7-(3-chloropropoxy)-N-[(4Z,6Z)-4-propan-2-yldeca-4,6,8,9-tetraenyl]quinazolin-4-amine

7-(3-chloropropoxy)-N-[(4Z,6Z)-4-propan-2-yldeca-4,6,8,9-tetraenyl]quinazolin-4-amine (PubChem CID 144809113) has the molecular formula C24H30ClN3O and a molecular weight of 411.98 g/mol. Its IUPAC name is 7-(3-chloropropoxy)-N-[(4Z,6Z)-4-propan-2-yldeca-4,6,8,9-tetraenyl]quinazolin-4-amine.

Molecular Properties

Compound Name7-(3-chloropropoxy)-N-[(4Z,6Z)-4-propan-2-yldeca-4,6,8,9-tetraenyl]quinazolin-4-amine
PubChem CID144809113
Molecular FormulaC24H30ClN3O
Molecular Weight411.98 g/mol
Exact Mass411.21
IUPAC Name7-(3-chloropropoxy)-N-[(4Z,6Z)-4-propan-2-yldeca-4,6,8,9-tetraenyl]quinazolin-4-amine
SMILESC=C=C/C=C\C=C(\CCCNc1ncnc2cc(OCCCCl)ccc12)C(C)C
InChIInChI=1S/C24H30ClN3O/c1-4-5-6-7-10-20(19(2)3)11-8-15-26-24-22-13-12-21(29-16-9-14-25)17-23(22)27-18-28-24/h5-7,10,12-13,17-19H,1,8-9,11,14-16H2,2-3H3,(H,26,27,28)/b7-6-,20-10-
InChIKeyPTKODDLLJBHMFH-BQOBSDRZSA-N
XLogP6.31
TPSA47.04 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.98
LogP ≤ 56.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7-(3-chloropropoxy)-N-[(4Z,6Z)-4-propan-2-yldeca-4,6,8,9-tetraenyl]quinazolin-4-amine?
The IUPAC name of 7-(3-chloropropoxy)-N-[(4Z,6Z)-4-propan-2-yldeca-4,6,8,9-tetraenyl]quinazolin-4-amine (CID 144809113) is 7-(3-chloropropoxy)-N-[(4Z,6Z)-4-propan-2-yldeca-4,6,8,9-tetraenyl]quinazolin-4-amine.
What is the SMILES notation for 7-(3-chloropropoxy)-N-[(4Z,6Z)-4-propan-2-yldeca-4,6,8,9-tetraenyl]quinazolin-4-amine?
The canonical SMILES for 7-(3-chloropropoxy)-N-[(4Z,6Z)-4-propan-2-yldeca-4,6,8,9-tetraenyl]quinazolin-4-amine is C=C=C/C=C\C=C(\CCCNc1ncnc2cc(OCCCCl)ccc12)C(C)C.
What is the InChIKey of 7-(3-chloropropoxy)-N-[(4Z,6Z)-4-propan-2-yldeca-4,6,8,9-tetraenyl]quinazolin-4-amine?
The InChIKey is PTKODDLLJBHMFH-BQOBSDRZSA-N. The full InChI is InChI=1S/C24H30ClN3O/c1-4-5-6-7-10-20(19(2)3)11-8-15-26-24-22-13-12-21(29-16-9-14-25)17-23(22)27-18-28-24/h5-7,10,12-13,17-19H,1,8-9,11,14-16H2,2-3H3,(H,26,27,28)/b7-6-,20-10-.
What are the key properties of 7-(3-chloropropoxy)-N-[(4Z,6Z)-4-propan-2-yldeca-4,6,8,9-tetraenyl]quinazolin-4-amine?
7-(3-chloropropoxy)-N-[(4Z,6Z)-4-propan-2-yldeca-4,6,8,9-tetraenyl]quinazolin-4-amine has a molecular weight of 411.98 g/mol, XLogP of 6.31, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(3-chloropropoxy)-N-[(4Z,6Z)-4-propan-2-yldeca-4,6,8,9-tetraenyl]quinazolin-4-amine is sourced from PubChem (CID 144809113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).