4-[[1-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopentyl]methylamino]cyclohexane-1-carboxylic acid

C21H29NO4 — CID 122030094

IUPAC4-[[1-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopentyl]methylamino]cyclohexane-1-carboxylic acid
SMILESO=C(O)C1CCC(NCC2(c3ccc4c(c3)OCCO4)CCCC2)CC1
InChIInChI=1S/C21H29NO4/c23-20(24)15-3-6-17(7-4-15)22-14-21(9-1-2-10-21)16-5-8-18-19(13-16)26-12-11-25-18/h5,8,13,15,17,22H,1-4,6-7,9-12,14H2,(H,23,24)
InChIKeyIUQOZATZEFBQAQ-UHFFFAOYSA-N
MW359.47 g/mol
LogP3.50
Rot. Bonds5

About 4-[[1-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopentyl]methylamino]cyclohexane-1-carboxylic acid

4-[[1-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopentyl]methylamino]cyclohexane-1-carboxylic acid (PubChem CID 122030094) has the molecular formula C21H29NO4 and a molecular weight of 359.47 g/mol. Its IUPAC name is 4-[[1-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopentyl]methylamino]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-[[1-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopentyl]methylamino]cyclohexane-1-carboxylic acid
PubChem CID122030094
Molecular FormulaC21H29NO4
Molecular Weight359.47 g/mol
Exact Mass359.21
IUPAC Name4-[[1-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopentyl]methylamino]cyclohexane-1-carboxylic acid
SMILESO=C(O)C1CCC(NCC2(c3ccc4c(c3)OCCO4)CCCC2)CC1
InChIInChI=1S/C21H29NO4/c23-20(24)15-3-6-17(7-4-15)22-14-21(9-1-2-10-21)16-5-8-18-19(13-16)26-12-11-25-18/h5,8,13,15,17,22H,1-4,6-7,9-12,14H2,(H,23,24)
InChIKeyIUQOZATZEFBQAQ-UHFFFAOYSA-N
XLogP3.50
TPSA67.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.47
LogP ≤ 53.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 4-[[1-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopentyl]methylamino]cyclohexane-1-carboxylic acid with MolForge

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Related Compounds

N-[[1-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopentyl]methyl]cyclopropanamine
CID 62594065
N-[[1-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclohexyl]methyl]cyclopropanamine
CID 62596832
4-[[1-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopentyl]carbamoylamino]cyclohexane-1-carboxylic acid
CID 122023334
N-[[1-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopentyl]methyl]oxane-4-carboxamide
CID 51283146
4-[[1-(3-methylphenyl)cyclohexyl]methylamino]cyclohexane-1-carboxylic acid
CID 122030435
4-[[1-(4-bromophenyl)cyclobutyl]methylamino]cyclohexane-1-carboxylic acid
CID 122030564
1-amino-N-[[1-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopentyl]methyl]cyclopentane-1-carboxamide
CID 119275364
1-amino-N-[[1-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopentyl]methyl]cyclohexane-1-carboxamide
CID 119275374
4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethylcarbamoylamino)cyclohexane-1-carboxylic acid
CID 122000432
2-(cyclopropylmethylamino)-N-[[1-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopentyl]methyl]acetamide;hydrochloride
CID 119697130
N-[[1-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopentyl]methyl]-3-methylbutanamide
CID 51283138
(3S)-3-[[1-(1,3-benzodioxol-5-yl)cyclohexyl]methylamino]oxolan-2-one
CID 95624542

Frequently Asked Questions

What is the IUPAC name of 4-[[1-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopentyl]methylamino]cyclohexane-1-carboxylic acid?
The IUPAC name of 4-[[1-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopentyl]methylamino]cyclohexane-1-carboxylic acid (CID 122030094) is 4-[[1-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopentyl]methylamino]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-[[1-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopentyl]methylamino]cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-[[1-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopentyl]methylamino]cyclohexane-1-carboxylic acid is O=C(O)C1CCC(NCC2(c3ccc4c(c3)OCCO4)CCCC2)CC1.
What is the InChIKey of 4-[[1-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopentyl]methylamino]cyclohexane-1-carboxylic acid?
The InChIKey is IUQOZATZEFBQAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29NO4/c23-20(24)15-3-6-17(7-4-15)22-14-21(9-1-2-10-21)16-5-8-18-19(13-16)26-12-11-25-18/h5,8,13,15,17,22H,1-4,6-7,9-12,14H2,(H,23,24).
What are the key properties of 4-[[1-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopentyl]methylamino]cyclohexane-1-carboxylic acid?
4-[[1-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopentyl]methylamino]cyclohexane-1-carboxylic acid has a molecular weight of 359.47 g/mol, XLogP of 3.50, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[1-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopentyl]methylamino]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 122030094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).