N,N-diethyl-4-[4-(2-naphthalen-1-yloxyethoxy)quinazolin-2-yl]aniline

C30H29N3O2 — CID 19421079

IUPACN,N-diethyl-4-[4-(2-naphthalen-1-yloxyethoxy)quinazolin-2-yl]aniline
SMILESCCN(CC)c1ccc(-c2nc(OCCOc3cccc4ccccc34)c3ccccc3n2)cc1
InChIInChI=1S/C30H29N3O2/c1-3-33(4-2)24-18-16-23(17-19-24)29-31-27-14-8-7-13-26(27)30(32-29)35-21-20-34-28-15-9-11-22-10-5-6-12-25(22)28/h5-19H,3-4,20-21H2,1-2H3
InChIKeyWHGRBXFARDVCFU-UHFFFAOYSA-N
MW463.58 g/mol
LogP6.75
Rot. Bonds9

About N,N-diethyl-4-[4-(2-naphthalen-1-yloxyethoxy)quinazolin-2-yl]aniline

N,N-diethyl-4-[4-(2-naphthalen-1-yloxyethoxy)quinazolin-2-yl]aniline (PubChem CID 19421079) has the molecular formula C30H29N3O2 and a molecular weight of 463.58 g/mol. Its IUPAC name is N,N-diethyl-4-[4-(2-naphthalen-1-yloxyethoxy)quinazolin-2-yl]aniline.

Molecular Properties

Compound NameN,N-diethyl-4-[4-(2-naphthalen-1-yloxyethoxy)quinazolin-2-yl]aniline
PubChem CID19421079
Molecular FormulaC30H29N3O2
Molecular Weight463.58 g/mol
Exact Mass463.23
IUPAC NameN,N-diethyl-4-[4-(2-naphthalen-1-yloxyethoxy)quinazolin-2-yl]aniline
SMILESCCN(CC)c1ccc(-c2nc(OCCOc3cccc4ccccc34)c3ccccc3n2)cc1
InChIInChI=1S/C30H29N3O2/c1-3-33(4-2)24-18-16-23(17-19-24)29-31-27-14-8-7-13-26(27)30(32-29)35-21-20-34-28-15-9-11-22-10-5-6-12-25(22)28/h5-19H,3-4,20-21H2,1-2H3
InChIKeyWHGRBXFARDVCFU-UHFFFAOYSA-N
XLogP6.75
TPSA47.48 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.58
LogP ≤ 56.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N,N-diethyl-4-[4-(2-naphthalen-1-yloxyethoxy)quinazolin-2-yl]aniline?
The IUPAC name of N,N-diethyl-4-[4-(2-naphthalen-1-yloxyethoxy)quinazolin-2-yl]aniline (CID 19421079) is N,N-diethyl-4-[4-(2-naphthalen-1-yloxyethoxy)quinazolin-2-yl]aniline.
What is the SMILES notation for N,N-diethyl-4-[4-(2-naphthalen-1-yloxyethoxy)quinazolin-2-yl]aniline?
The canonical SMILES for N,N-diethyl-4-[4-(2-naphthalen-1-yloxyethoxy)quinazolin-2-yl]aniline is CCN(CC)c1ccc(-c2nc(OCCOc3cccc4ccccc34)c3ccccc3n2)cc1.
What is the InChIKey of N,N-diethyl-4-[4-(2-naphthalen-1-yloxyethoxy)quinazolin-2-yl]aniline?
The InChIKey is WHGRBXFARDVCFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29N3O2/c1-3-33(4-2)24-18-16-23(17-19-24)29-31-27-14-8-7-13-26(27)30(32-29)35-21-20-34-28-15-9-11-22-10-5-6-12-25(22)28/h5-19H,3-4,20-21H2,1-2H3.
What are the key properties of N,N-diethyl-4-[4-(2-naphthalen-1-yloxyethoxy)quinazolin-2-yl]aniline?
N,N-diethyl-4-[4-(2-naphthalen-1-yloxyethoxy)quinazolin-2-yl]aniline has a molecular weight of 463.58 g/mol, XLogP of 6.75, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-diethyl-4-[4-(2-naphthalen-1-yloxyethoxy)quinazolin-2-yl]aniline is sourced from PubChem (CID 19421079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).