N-butoxy-4-(5,6,7,8-tetrahydroquinazolin-4-yloxy)cyclohexan-1-imine

C18H27N3O2 — CID 15279357

IUPACN-butoxy-4-(5,6,7,8-tetrahydroquinazolin-4-yloxy)cyclohexan-1-imine
SMILESCCCCON=C1CCC(Oc2ncnc3c2CCCC3)CC1
InChIInChI=1S/C18H27N3O2/c1-2-3-12-22-21-14-8-10-15(11-9-14)23-18-16-6-4-5-7-17(16)19-13-20-18/h13,15H,2-12H2,1H3/b21-14-
InChIKeyXCMBXMOUCQQWOV-STZFKDTASA-N
MW317.43 g/mol
LogP3.85
Rot. Bonds6

About N-butoxy-4-(5,6,7,8-tetrahydroquinazolin-4-yloxy)cyclohexan-1-imine

N-butoxy-4-(5,6,7,8-tetrahydroquinazolin-4-yloxy)cyclohexan-1-imine (PubChem CID 15279357) has the molecular formula C18H27N3O2 and a molecular weight of 317.43 g/mol. Its IUPAC name is N-butoxy-4-(5,6,7,8-tetrahydroquinazolin-4-yloxy)cyclohexan-1-imine.

Molecular Properties

Compound NameN-butoxy-4-(5,6,7,8-tetrahydroquinazolin-4-yloxy)cyclohexan-1-imine
PubChem CID15279357
Molecular FormulaC18H27N3O2
Molecular Weight317.43 g/mol
Exact Mass317.21
IUPAC NameN-butoxy-4-(5,6,7,8-tetrahydroquinazolin-4-yloxy)cyclohexan-1-imine
SMILESCCCCON=C1CCC(Oc2ncnc3c2CCCC3)CC1
InChIInChI=1S/C18H27N3O2/c1-2-3-12-22-21-14-8-10-15(11-9-14)23-18-16-6-4-5-7-17(16)19-13-20-18/h13,15H,2-12H2,1H3/b21-14-
InChIKeyXCMBXMOUCQQWOV-STZFKDTASA-N
XLogP3.85
TPSA56.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.43
LogP ≤ 53.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-butoxy-4-(5,6,7,8-tetrahydroquinazolin-4-yloxy)cyclohexan-1-imine?
The IUPAC name of N-butoxy-4-(5,6,7,8-tetrahydroquinazolin-4-yloxy)cyclohexan-1-imine (CID 15279357) is N-butoxy-4-(5,6,7,8-tetrahydroquinazolin-4-yloxy)cyclohexan-1-imine.
What is the SMILES notation for N-butoxy-4-(5,6,7,8-tetrahydroquinazolin-4-yloxy)cyclohexan-1-imine?
The canonical SMILES for N-butoxy-4-(5,6,7,8-tetrahydroquinazolin-4-yloxy)cyclohexan-1-imine is CCCCON=C1CCC(Oc2ncnc3c2CCCC3)CC1.
What is the InChIKey of N-butoxy-4-(5,6,7,8-tetrahydroquinazolin-4-yloxy)cyclohexan-1-imine?
The InChIKey is XCMBXMOUCQQWOV-STZFKDTASA-N. The full InChI is InChI=1S/C18H27N3O2/c1-2-3-12-22-21-14-8-10-15(11-9-14)23-18-16-6-4-5-7-17(16)19-13-20-18/h13,15H,2-12H2,1H3/b21-14-.
What are the key properties of N-butoxy-4-(5,6,7,8-tetrahydroquinazolin-4-yloxy)cyclohexan-1-imine?
N-butoxy-4-(5,6,7,8-tetrahydroquinazolin-4-yloxy)cyclohexan-1-imine has a molecular weight of 317.43 g/mol, XLogP of 3.85, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-butoxy-4-(5,6,7,8-tetrahydroquinazolin-4-yloxy)cyclohexan-1-imine is sourced from PubChem (CID 15279357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).