N,4-dimethyl-3-quinolin-2-ylaniline;ethane;4-(3-oxo-1,3,4-oxathiazinan-4-yl)benzaldehyde

C29H33N3O3S — CID 144621072

IUPACN,4-dimethyl-3-quinolin-2-ylaniline;ethane;4-(3-oxo-1,3,4-oxathiazinan-4-yl)benzaldehyde
SMILESCC.CNc1ccc(C)c(-c2ccc3ccccc3n2)c1.O=Cc1ccc(N2CCOCS2=O)cc1
InChIInChI=1S/C17H16N2.C10H11NO3S.C2H6/c1-12-7-9-14(18-2)11-15(12)17-10-8-13-5-3-4-6-16(13)19-17;12-7-9-1-3-10(4-2-9)11-5-6-14-8-15(11)13;1-2/h3-11,18H,1-2H3;1-4,7H,5-6,8H2;1-2H3
InChIKeyRLZAUKUYVXUTNX-UHFFFAOYSA-N
MW503.67 g/mol
LogP6.24
Rot. Bonds4

About N,4-dimethyl-3-quinolin-2-ylaniline;ethane;4-(3-oxo-1,3,4-oxathiazinan-4-yl)benzaldehyde

N,4-dimethyl-3-quinolin-2-ylaniline;ethane;4-(3-oxo-1,3,4-oxathiazinan-4-yl)benzaldehyde (PubChem CID 144621072) has the molecular formula C29H33N3O3S and a molecular weight of 503.67 g/mol. Its IUPAC name is N,4-dimethyl-3-quinolin-2-ylaniline;ethane;4-(3-oxo-1,3,4-oxathiazinan-4-yl)benzaldehyde.

Molecular Properties

Compound NameN,4-dimethyl-3-quinolin-2-ylaniline;ethane;4-(3-oxo-1,3,4-oxathiazinan-4-yl)benzaldehyde
PubChem CID144621072
Molecular FormulaC29H33N3O3S
Molecular Weight503.67 g/mol
Exact Mass503.22
IUPAC NameN,4-dimethyl-3-quinolin-2-ylaniline;ethane;4-(3-oxo-1,3,4-oxathiazinan-4-yl)benzaldehyde
SMILESCC.CNc1ccc(C)c(-c2ccc3ccccc3n2)c1.O=Cc1ccc(N2CCOCS2=O)cc1
InChIInChI=1S/C17H16N2.C10H11NO3S.C2H6/c1-12-7-9-14(18-2)11-15(12)17-10-8-13-5-3-4-6-16(13)19-17;12-7-9-1-3-10(4-2-9)11-5-6-14-8-15(11)13;1-2/h3-11,18H,1-2H3;1-4,7H,5-6,8H2;1-2H3
InChIKeyRLZAUKUYVXUTNX-UHFFFAOYSA-N
XLogP6.24
TPSA71.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.67
LogP ≤ 56.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

butane;N,4-dimethyl-3-(1,6-naphthyridin-2-yl)aniline;ethanimine;4-(1,3,4-oxathiazinan-4-yl)benzaldehyde
CID 144621243
4-methyl-3-quinolin-2-yl-N-[4-(1,2,6-thiadiazinan-2-yl)phenyl]sulfanylaniline
CID 144620766
N,4-dimethyl-3-(1,6-naphthyridin-2-yl)aniline
CID 144620799
2-(2,5-dimethylphenyl)quinoline
CID 1202732
N-(4-methyl-3-quinolin-2-ylphenyl)-2-methylsulfinyl-3,4-dihydro-1H-isoquinolin-5-amine
CID 66648091
N-[4-chloro-3-(3-morpholin-4-yl-2-pyridinyl)phenyl]-4-(3-oxo-1,3,4-oxathiazinan-4-yl)benzamide
CID 144621930
N-[4-(4,4-dioxo-1,4,3-oxathiazinan-3-yl)phenyl]sulfanyl-4-methyl-3-(1,6-naphthyridin-2-yl)aniline
CID 123671663
ethane;4-(methylamino)benzaldehyde
CID 90757327
4-(3-quinolin-2-yl-1H-indazol-5-yl)morpholine
CID 167350454
N,4-dimethyl-3-(1-methylpyrazol-3-yl)aniline
CID 176940677
3-methyl-4-quinolin-3-ylbenzaldehyde
CID 81447397
2-(2-methylphenyl)pyridine;N-(4-methyl-3-quinolin-2-ylphenyl)-4-(thiazepan-2-yl)benzamide;propane
CID 144621648

Frequently Asked Questions

What is the IUPAC name of N,4-dimethyl-3-quinolin-2-ylaniline;ethane;4-(3-oxo-1,3,4-oxathiazinan-4-yl)benzaldehyde?
The IUPAC name of N,4-dimethyl-3-quinolin-2-ylaniline;ethane;4-(3-oxo-1,3,4-oxathiazinan-4-yl)benzaldehyde (CID 144621072) is N,4-dimethyl-3-quinolin-2-ylaniline;ethane;4-(3-oxo-1,3,4-oxathiazinan-4-yl)benzaldehyde.
What is the SMILES notation for N,4-dimethyl-3-quinolin-2-ylaniline;ethane;4-(3-oxo-1,3,4-oxathiazinan-4-yl)benzaldehyde?
The canonical SMILES for N,4-dimethyl-3-quinolin-2-ylaniline;ethane;4-(3-oxo-1,3,4-oxathiazinan-4-yl)benzaldehyde is CC.CNc1ccc(C)c(-c2ccc3ccccc3n2)c1.O=Cc1ccc(N2CCOCS2=O)cc1.
What is the InChIKey of N,4-dimethyl-3-quinolin-2-ylaniline;ethane;4-(3-oxo-1,3,4-oxathiazinan-4-yl)benzaldehyde?
The InChIKey is RLZAUKUYVXUTNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N2.C10H11NO3S.C2H6/c1-12-7-9-14(18-2)11-15(12)17-10-8-13-5-3-4-6-16(13)19-17;12-7-9-1-3-10(4-2-9)11-5-6-14-8-15(11)13;1-2/h3-11,18H,1-2H3;1-4,7H,5-6,8H2;1-2H3.
What are the key properties of N,4-dimethyl-3-quinolin-2-ylaniline;ethane;4-(3-oxo-1,3,4-oxathiazinan-4-yl)benzaldehyde?
N,4-dimethyl-3-quinolin-2-ylaniline;ethane;4-(3-oxo-1,3,4-oxathiazinan-4-yl)benzaldehyde has a molecular weight of 503.67 g/mol, XLogP of 6.24, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N,4-dimethyl-3-quinolin-2-ylaniline;ethane;4-(3-oxo-1,3,4-oxathiazinan-4-yl)benzaldehyde is sourced from PubChem (CID 144621072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).