4-butanimidoyl-2-methyl-N-[(3-methylthiophen-2-yl)methyl]quinolin-7-amine

C20H23N3S — CID 174537812

IUPAC4-butanimidoyl-2-methyl-N-[(3-methylthiophen-2-yl)methyl]quinolin-7-amine
SMILES[H]/N=C(\CCC)c1cc(C)nc2cc(NCc3sccc3C)ccc12
InChIInChI=1S/C20H23N3S/c1-4-5-18(21)17-10-14(3)23-19-11-15(6-7-16(17)19)22-12-20-13(2)8-9-24-20/h6-11,21-22H,4-5,12H2,1-3H3/b21-18+
InChIKeyHLWHXTQWPHOQSD-DYTRJAOYSA-N
MW337.49 g/mol
LogP5.69
Rot. Bonds6

About 4-butanimidoyl-2-methyl-N-[(3-methylthiophen-2-yl)methyl]quinolin-7-amine

4-butanimidoyl-2-methyl-N-[(3-methylthiophen-2-yl)methyl]quinolin-7-amine (PubChem CID 174537812) has the molecular formula C20H23N3S and a molecular weight of 337.49 g/mol. Its IUPAC name is 4-butanimidoyl-2-methyl-N-[(3-methylthiophen-2-yl)methyl]quinolin-7-amine.

Molecular Properties

Compound Name4-butanimidoyl-2-methyl-N-[(3-methylthiophen-2-yl)methyl]quinolin-7-amine
PubChem CID174537812
Molecular FormulaC20H23N3S
Molecular Weight337.49 g/mol
Exact Mass337.16
IUPAC Name4-butanimidoyl-2-methyl-N-[(3-methylthiophen-2-yl)methyl]quinolin-7-amine
SMILES[H]/N=C(\CCC)c1cc(C)nc2cc(NCc3sccc3C)ccc12
InChIInChI=1S/C20H23N3S/c1-4-5-18(21)17-10-14(3)23-19-11-15(6-7-16(17)19)22-12-20-13(2)8-9-24-20/h6-11,21-22H,4-5,12H2,1-3H3/b21-18+
InChIKeyHLWHXTQWPHOQSD-DYTRJAOYSA-N
XLogP5.69
TPSA48.77 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500337.49
LogP ≤ 55.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

N-(4-butanimidoyl-2-methylquinolin-7-yl)-3-methylbutanamide
CID 174552364
4-[2-(4-butanimidoyl-2-methylquinolin-7-yl)ethyl]benzoic acid
CID 174417436
2,4-bis[4-(4-butanimidoyl-2-methylquinolin-7-yl)phenyl]pentan-3-one
CID 174423397
1-(2,6-dimethyl-3-pyridinyl)butan-1-imine
CID 142310807
N-[2-methyl-5-[(3-methylthiophen-2-yl)methylamino]phenyl]acetamide
CID 43735899
4-N-[(3-methylthiophen-2-yl)methyl]benzene-1,4-diamine
CID 22486426
3-(2-methyl-1,3-thiazol-4-yl)-N-[(3-methylthiophen-2-yl)methyl]aniline
CID 43714292
3-chloro-4-fluoro-N-[(3-methylthiophen-2-yl)methyl]aniline
CID 961610
4-fluoro-N-[(3-methylthiophen-2-yl)methyl]-3-(trifluoromethyl)aniline
CID 61229964
ethyl 4-[(3-methylthiophen-2-yl)methylamino]benzoate
CID 43139256
2-chloro-1-N,1-N-dimethyl-4-N-[(3-methylthiophen-2-yl)methyl]benzene-1,4-diamine
CID 54865344
ethyl 2-[(3-methylthiophen-2-yl)methylamino]-1,3-thiazole-4-carboxylate
CID 80569337

Frequently Asked Questions

What is the IUPAC name of 4-butanimidoyl-2-methyl-N-[(3-methylthiophen-2-yl)methyl]quinolin-7-amine?
The IUPAC name of 4-butanimidoyl-2-methyl-N-[(3-methylthiophen-2-yl)methyl]quinolin-7-amine (CID 174537812) is 4-butanimidoyl-2-methyl-N-[(3-methylthiophen-2-yl)methyl]quinolin-7-amine.
What is the SMILES notation for 4-butanimidoyl-2-methyl-N-[(3-methylthiophen-2-yl)methyl]quinolin-7-amine?
The canonical SMILES for 4-butanimidoyl-2-methyl-N-[(3-methylthiophen-2-yl)methyl]quinolin-7-amine is [H]/N=C(\CCC)c1cc(C)nc2cc(NCc3sccc3C)ccc12.
What is the InChIKey of 4-butanimidoyl-2-methyl-N-[(3-methylthiophen-2-yl)methyl]quinolin-7-amine?
The InChIKey is HLWHXTQWPHOQSD-DYTRJAOYSA-N. The full InChI is InChI=1S/C20H23N3S/c1-4-5-18(21)17-10-14(3)23-19-11-15(6-7-16(17)19)22-12-20-13(2)8-9-24-20/h6-11,21-22H,4-5,12H2,1-3H3/b21-18+.
What are the key properties of 4-butanimidoyl-2-methyl-N-[(3-methylthiophen-2-yl)methyl]quinolin-7-amine?
4-butanimidoyl-2-methyl-N-[(3-methylthiophen-2-yl)methyl]quinolin-7-amine has a molecular weight of 337.49 g/mol, XLogP of 5.69, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-butanimidoyl-2-methyl-N-[(3-methylthiophen-2-yl)methyl]quinolin-7-amine is sourced from PubChem (CID 174537812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).