N-(1-iodo-1-naphthalen-2-ylethyl)-2-piperidin-1-ylquinazolin-4-amine

C25H25IN4 — CID 68725304

IUPACN-(1-iodo-1-naphthalen-2-ylethyl)-2-piperidin-1-ylquinazolin-4-amine
SMILESCC(I)(Nc1nc(N2CCCCC2)nc2ccccc12)c1ccc2ccccc2c1
InChIInChI=1S/C25H25IN4/c1-25(26,20-14-13-18-9-3-4-10-19(18)17-20)29-23-21-11-5-6-12-22(21)27-24(28-23)30-15-7-2-8-16-30/h3-6,9-14,17H,2,7-8,15-16H2,1H3,(H,27,28,29)
InChIKeyYCPBHCIIQVOZJL-UHFFFAOYSA-N
MW508.41 g/mol
LogP6.49
Rot. Bonds4

About N-(1-iodo-1-naphthalen-2-ylethyl)-2-piperidin-1-ylquinazolin-4-amine

N-(1-iodo-1-naphthalen-2-ylethyl)-2-piperidin-1-ylquinazolin-4-amine (PubChem CID 68725304) has the molecular formula C25H25IN4 and a molecular weight of 508.41 g/mol. Its IUPAC name is N-(1-iodo-1-naphthalen-2-ylethyl)-2-piperidin-1-ylquinazolin-4-amine.

Molecular Properties

Compound NameN-(1-iodo-1-naphthalen-2-ylethyl)-2-piperidin-1-ylquinazolin-4-amine
PubChem CID68725304
Molecular FormulaC25H25IN4
Molecular Weight508.41 g/mol
Exact Mass508.11
IUPAC NameN-(1-iodo-1-naphthalen-2-ylethyl)-2-piperidin-1-ylquinazolin-4-amine
SMILESCC(I)(Nc1nc(N2CCCCC2)nc2ccccc12)c1ccc2ccccc2c1
InChIInChI=1S/C25H25IN4/c1-25(26,20-14-13-18-9-3-4-10-19(18)17-20)29-23-21-11-5-6-12-22(21)27-24(28-23)30-15-7-2-8-16-30/h3-6,9-14,17H,2,7-8,15-16H2,1H3,(H,27,28,29)
InChIKeyYCPBHCIIQVOZJL-UHFFFAOYSA-N
XLogP6.49
TPSA41.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.41
LogP ≤ 56.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(1-iodo-1-naphthalen-2-ylethyl)-2-piperidin-1-ylquinazolin-4-amine?
The IUPAC name of N-(1-iodo-1-naphthalen-2-ylethyl)-2-piperidin-1-ylquinazolin-4-amine (CID 68725304) is N-(1-iodo-1-naphthalen-2-ylethyl)-2-piperidin-1-ylquinazolin-4-amine.
What is the SMILES notation for N-(1-iodo-1-naphthalen-2-ylethyl)-2-piperidin-1-ylquinazolin-4-amine?
The canonical SMILES for N-(1-iodo-1-naphthalen-2-ylethyl)-2-piperidin-1-ylquinazolin-4-amine is CC(I)(Nc1nc(N2CCCCC2)nc2ccccc12)c1ccc2ccccc2c1.
What is the InChIKey of N-(1-iodo-1-naphthalen-2-ylethyl)-2-piperidin-1-ylquinazolin-4-amine?
The InChIKey is YCPBHCIIQVOZJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25IN4/c1-25(26,20-14-13-18-9-3-4-10-19(18)17-20)29-23-21-11-5-6-12-22(21)27-24(28-23)30-15-7-2-8-16-30/h3-6,9-14,17H,2,7-8,15-16H2,1H3,(H,27,28,29).
What are the key properties of N-(1-iodo-1-naphthalen-2-ylethyl)-2-piperidin-1-ylquinazolin-4-amine?
N-(1-iodo-1-naphthalen-2-ylethyl)-2-piperidin-1-ylquinazolin-4-amine has a molecular weight of 508.41 g/mol, XLogP of 6.49, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-iodo-1-naphthalen-2-ylethyl)-2-piperidin-1-ylquinazolin-4-amine is sourced from PubChem (CID 68725304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).