6-chloro-N-[4-(3-chloro-4-methoxyphenyl)but-1-en-2-yl]spiro[3,4-dihydrochromene-2,1'-cyclobutane]-4-amine

C23H25Cl2NO2 — CID 143828432

IUPAC6-chloro-N-[4-(3-chloro-4-methoxyphenyl)but-1-en-2-yl]spiro[3,4-dihydrochromene-2,1'-cyclobutane]-4-amine
SMILESC=C(CCc1ccc(OC)c(Cl)c1)NC1CC2(CCC2)Oc2ccc(Cl)cc21
InChIInChI=1S/C23H25Cl2NO2/c1-15(4-5-16-6-8-22(27-2)19(25)12-16)26-20-14-23(10-3-11-23)28-21-9-7-17(24)13-18(20)21/h6-9,12-13,20,26H,1,3-5,10-11,14H2,2H3
InChIKeyFQKZVMVFLPQTKG-UHFFFAOYSA-N
MW418.36 g/mol
LogP6.48
Rot. Bonds6

About 6-chloro-N-[4-(3-chloro-4-methoxyphenyl)but-1-en-2-yl]spiro[3,4-dihydrochromene-2,1'-cyclobutane]-4-amine

6-chloro-N-[4-(3-chloro-4-methoxyphenyl)but-1-en-2-yl]spiro[3,4-dihydrochromene-2,1'-cyclobutane]-4-amine (PubChem CID 143828432) has the molecular formula C23H25Cl2NO2 and a molecular weight of 418.36 g/mol. Its IUPAC name is 6-chloro-N-[4-(3-chloro-4-methoxyphenyl)but-1-en-2-yl]spiro[3,4-dihydrochromene-2,1'-cyclobutane]-4-amine.

Molecular Properties

Compound Name6-chloro-N-[4-(3-chloro-4-methoxyphenyl)but-1-en-2-yl]spiro[3,4-dihydrochromene-2,1'-cyclobutane]-4-amine
PubChem CID143828432
Molecular FormulaC23H25Cl2NO2
Molecular Weight418.36 g/mol
Exact Mass417.13
IUPAC Name6-chloro-N-[4-(3-chloro-4-methoxyphenyl)but-1-en-2-yl]spiro[3,4-dihydrochromene-2,1'-cyclobutane]-4-amine
SMILESC=C(CCc1ccc(OC)c(Cl)c1)NC1CC2(CCC2)Oc2ccc(Cl)cc21
InChIInChI=1S/C23H25Cl2NO2/c1-15(4-5-16-6-8-22(27-2)19(25)12-16)26-20-14-23(10-3-11-23)28-21-9-7-17(24)13-18(20)21/h6-9,12-13,20,26H,1,3-5,10-11,14H2,2H3
InChIKeyFQKZVMVFLPQTKG-UHFFFAOYSA-N
XLogP6.48
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.36
LogP ≤ 56.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(4R)-6-chlorospiro[3,4-dihydrochromene-2,1'-cyclobutane]-4-yl]-3-(2-cyclopentyloxyphenyl)propanamide
CID 68790910
N-(6-chlorospiro[3,4-dihydrochromene-2,1'-cyclobutane]-4-yl)-2-(6-methoxynaphthalen-2-yl)propanamide
CID 74930192
N-(6-chlorospiro[3,4-dihydrochromene-2,1'-cyclobutane]-4-yl)-3-(2-cyclopentyloxy-3-methylphenyl)propanamide
CID 74930646
3-(2,4-dichlorophenyl)-N-spiro[3,4-dihydrochromene-2,1'-cyclohexane]-4-ylpropanamide
CID 133225052
(4R)-6-chlorospiro[3,4-dihydrochromene-2,1'-cycloheptane]-4-ol
CID 104949252
6-chloro-N-ethylspiro[3,4-dihydrochromene-2,4'-piperidine]-4-amine
CID 114711307
6-chloro-2'-ethyl-N-methylspiro[3,4-dihydrochromene-2,4'-oxane]-4-amine
CID 114711261
3-chloro-4-methoxy-N-[(4S)-2,2,6-trimethyl-3,4-dihydrochromen-4-yl]benzamide
CID 100537401
3-chloro-4-methoxy-N-(6-methoxy-2,2-dimethyl-3,4-dihydrochromen-4-yl)benzamide
CID 133209935
N-[1-(5-chloro-2-methoxyphenyl)pyrrolidin-3-yl]-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)propanamide
CID 86944576
N-[(4R)-6-chlorospiro[3,4-dihydrochromene-2,1'-cyclobutane]-4-yl]-2-(3-cyclopentyloxyphenyl)propanamide
CID 68790542
1-(3-chloro-4-methoxyphenyl)-3-[(4R)-6-methoxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]thiourea
CID 100721045

Frequently Asked Questions

What is the IUPAC name of 6-chloro-N-[4-(3-chloro-4-methoxyphenyl)but-1-en-2-yl]spiro[3,4-dihydrochromene-2,1'-cyclobutane]-4-amine?
The IUPAC name of 6-chloro-N-[4-(3-chloro-4-methoxyphenyl)but-1-en-2-yl]spiro[3,4-dihydrochromene-2,1'-cyclobutane]-4-amine (CID 143828432) is 6-chloro-N-[4-(3-chloro-4-methoxyphenyl)but-1-en-2-yl]spiro[3,4-dihydrochromene-2,1'-cyclobutane]-4-amine.
What is the SMILES notation for 6-chloro-N-[4-(3-chloro-4-methoxyphenyl)but-1-en-2-yl]spiro[3,4-dihydrochromene-2,1'-cyclobutane]-4-amine?
The canonical SMILES for 6-chloro-N-[4-(3-chloro-4-methoxyphenyl)but-1-en-2-yl]spiro[3,4-dihydrochromene-2,1'-cyclobutane]-4-amine is C=C(CCc1ccc(OC)c(Cl)c1)NC1CC2(CCC2)Oc2ccc(Cl)cc21.
What is the InChIKey of 6-chloro-N-[4-(3-chloro-4-methoxyphenyl)but-1-en-2-yl]spiro[3,4-dihydrochromene-2,1'-cyclobutane]-4-amine?
The InChIKey is FQKZVMVFLPQTKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25Cl2NO2/c1-15(4-5-16-6-8-22(27-2)19(25)12-16)26-20-14-23(10-3-11-23)28-21-9-7-17(24)13-18(20)21/h6-9,12-13,20,26H,1,3-5,10-11,14H2,2H3.
What are the key properties of 6-chloro-N-[4-(3-chloro-4-methoxyphenyl)but-1-en-2-yl]spiro[3,4-dihydrochromene-2,1'-cyclobutane]-4-amine?
6-chloro-N-[4-(3-chloro-4-methoxyphenyl)but-1-en-2-yl]spiro[3,4-dihydrochromene-2,1'-cyclobutane]-4-amine has a molecular weight of 418.36 g/mol, XLogP of 6.48, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-N-[4-(3-chloro-4-methoxyphenyl)but-1-en-2-yl]spiro[3,4-dihydrochromene-2,1'-cyclobutane]-4-amine is sourced from PubChem (CID 143828432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).