N-butoxy-4-(5,6,7,8-tetrahydroquinazolin-4-yloxy)cyclohexen-1-amine

C18H27N3O2 — CID 57125567

IUPACN-butoxy-4-(5,6,7,8-tetrahydroquinazolin-4-yloxy)cyclohexen-1-amine
SMILESCCCCONC1=CCC(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/h8,13,15,21H,2-7,9-12H2,1H3
InChIKeyJNZYOIBABNSQTD-UHFFFAOYSA-N
MW317.43 g/mol
LogP3.49
Rot. Bonds7

About N-butoxy-4-(5,6,7,8-tetrahydroquinazolin-4-yloxy)cyclohexen-1-amine

N-butoxy-4-(5,6,7,8-tetrahydroquinazolin-4-yloxy)cyclohexen-1-amine (PubChem CID 57125567) 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)cyclohexen-1-amine.

Molecular Properties

Compound NameN-butoxy-4-(5,6,7,8-tetrahydroquinazolin-4-yloxy)cyclohexen-1-amine
PubChem CID57125567
Molecular FormulaC18H27N3O2
Molecular Weight317.43 g/mol
Exact Mass317.21
IUPAC NameN-butoxy-4-(5,6,7,8-tetrahydroquinazolin-4-yloxy)cyclohexen-1-amine
SMILESCCCCONC1=CCC(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/h8,13,15,21H,2-7,9-12H2,1H3
InChIKeyJNZYOIBABNSQTD-UHFFFAOYSA-N
XLogP3.49
TPSA56.27 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.43
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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)cyclohexen-1-amine?
The IUPAC name of N-butoxy-4-(5,6,7,8-tetrahydroquinazolin-4-yloxy)cyclohexen-1-amine (CID 57125567) is N-butoxy-4-(5,6,7,8-tetrahydroquinazolin-4-yloxy)cyclohexen-1-amine.
What is the SMILES notation for N-butoxy-4-(5,6,7,8-tetrahydroquinazolin-4-yloxy)cyclohexen-1-amine?
The canonical SMILES for N-butoxy-4-(5,6,7,8-tetrahydroquinazolin-4-yloxy)cyclohexen-1-amine is CCCCONC1=CCC(Oc2ncnc3c2CCCC3)CC1.
What is the InChIKey of N-butoxy-4-(5,6,7,8-tetrahydroquinazolin-4-yloxy)cyclohexen-1-amine?
The InChIKey is JNZYOIBABNSQTD-UHFFFAOYSA-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/h8,13,15,21H,2-7,9-12H2,1H3.
What are the key properties of N-butoxy-4-(5,6,7,8-tetrahydroquinazolin-4-yloxy)cyclohexen-1-amine?
N-butoxy-4-(5,6,7,8-tetrahydroquinazolin-4-yloxy)cyclohexen-1-amine has a molecular weight of 317.43 g/mol, XLogP of 3.49, 7 rotatable bonds, 1 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)cyclohexen-1-amine is sourced from PubChem (CID 57125567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).