(4S)-N-[1-(4-methoxyphenyl)cyclohexyl]-4H-1,3-benzodioxine-4-carboxamide

C22H25NO4 — CID 51498175

IUPAC(4S)-N-[1-(4-methoxyphenyl)cyclohexyl]-4H-1,3-benzodioxine-4-carboxamide
SMILESCOc1ccc(C2(NC(=O)[C@H]3OCOc4ccccc43)CCCCC2)cc1
InChIInChI=1S/C22H25NO4/c1-25-17-11-9-16(10-12-17)22(13-5-2-6-14-22)23-21(24)20-18-7-3-4-8-19(18)26-15-27-20/h3-4,7-12,20H,2,5-6,13-15H2,1H3,(H,23,24)/t20-/m0/s1
InChIKeyCMUPECBPCYYOIA-FQEVSTJZSA-N
MW367.45 g/mol
LogP4.08
Rot. Bonds4

About (4S)-N-[1-(4-methoxyphenyl)cyclohexyl]-4H-1,3-benzodioxine-4-carboxamide

(4S)-N-[1-(4-methoxyphenyl)cyclohexyl]-4H-1,3-benzodioxine-4-carboxamide (PubChem CID 51498175) has the molecular formula C22H25NO4 and a molecular weight of 367.45 g/mol. Its IUPAC name is (4S)-N-[1-(4-methoxyphenyl)cyclohexyl]-4H-1,3-benzodioxine-4-carboxamide.

Molecular Properties

Compound Name(4S)-N-[1-(4-methoxyphenyl)cyclohexyl]-4H-1,3-benzodioxine-4-carboxamide
PubChem CID51498175
Molecular FormulaC22H25NO4
Molecular Weight367.45 g/mol
Exact Mass367.18
IUPAC Name(4S)-N-[1-(4-methoxyphenyl)cyclohexyl]-4H-1,3-benzodioxine-4-carboxamide
SMILESCOc1ccc(C2(NC(=O)[C@H]3OCOc4ccccc43)CCCCC2)cc1
InChIInChI=1S/C22H25NO4/c1-25-17-11-9-16(10-12-17)22(13-5-2-6-14-22)23-21(24)20-18-7-3-4-8-19(18)26-15-27-20/h3-4,7-12,20H,2,5-6,13-15H2,1H3,(H,23,24)/t20-/m0/s1
InChIKeyCMUPECBPCYYOIA-FQEVSTJZSA-N
XLogP4.08
TPSA56.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.45
LogP ≤ 54.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[1-(4-methoxyphenyl)cyclobutyl]cyclopropanecarboxamide
CID 110478167
N-[1-(4-methoxyphenyl)cyclohexyl]-2-methylpropanamide
CID 110478522
N-[1-(4-methoxyphenyl)cyclopentyl]morpholine-2-carboxamide
CID 119760273
(4S)-N-[[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]methyl]-4H-1,3-benzodioxine-4-carboxamide
CID 51498165
3-amino-N-[1-(4-methoxyphenyl)cyclohexyl]propanamide
CID 110478988
3-amino-N-[1-(4-methoxyphenyl)cyclopentyl]cyclopentane-1-carboxamide
CID 119760251
(2S,4S)-N-[1-(4-methoxyphenyl)cyclopentyl]-2-methylpiperidine-4-carboxamide
CID 120628561
1-(1,3-benzodioxol-5-yl)-3-[1-(4-methoxyphenyl)cyclopropyl]urea
CID 113215721
N-[1-(4-methoxyphenyl)cyclobutyl]-3-oxobutanamide
CID 110477390
(2R,4S)-2-ethyl-N-[1-(4-methoxyphenyl)cyclopentyl]-6-oxopiperidine-4-carboxamide
CID 166303830
(3R,4S)-N-[1-(4-methoxyphenyl)cyclopentyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide
CID 120929172
4-amino-N-[1-(4-methoxyphenyl)cyclopentyl]butanamide
CID 119309997

Frequently Asked Questions

What is the IUPAC name of (4S)-N-[1-(4-methoxyphenyl)cyclohexyl]-4H-1,3-benzodioxine-4-carboxamide?
The IUPAC name of (4S)-N-[1-(4-methoxyphenyl)cyclohexyl]-4H-1,3-benzodioxine-4-carboxamide (CID 51498175) is (4S)-N-[1-(4-methoxyphenyl)cyclohexyl]-4H-1,3-benzodioxine-4-carboxamide.
What is the SMILES notation for (4S)-N-[1-(4-methoxyphenyl)cyclohexyl]-4H-1,3-benzodioxine-4-carboxamide?
The canonical SMILES for (4S)-N-[1-(4-methoxyphenyl)cyclohexyl]-4H-1,3-benzodioxine-4-carboxamide is COc1ccc(C2(NC(=O)[C@H]3OCOc4ccccc43)CCCCC2)cc1.
What is the InChIKey of (4S)-N-[1-(4-methoxyphenyl)cyclohexyl]-4H-1,3-benzodioxine-4-carboxamide?
The InChIKey is CMUPECBPCYYOIA-FQEVSTJZSA-N. The full InChI is InChI=1S/C22H25NO4/c1-25-17-11-9-16(10-12-17)22(13-5-2-6-14-22)23-21(24)20-18-7-3-4-8-19(18)26-15-27-20/h3-4,7-12,20H,2,5-6,13-15H2,1H3,(H,23,24)/t20-/m0/s1.
What are the key properties of (4S)-N-[1-(4-methoxyphenyl)cyclohexyl]-4H-1,3-benzodioxine-4-carboxamide?
(4S)-N-[1-(4-methoxyphenyl)cyclohexyl]-4H-1,3-benzodioxine-4-carboxamide has a molecular weight of 367.45 g/mol, XLogP of 4.08, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-N-[1-(4-methoxyphenyl)cyclohexyl]-4H-1,3-benzodioxine-4-carboxamide is sourced from PubChem (CID 51498175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).