4-[(6-methoxy-1,3-benzodioxol-5-yl)methylamino]cyclohexane-1-carboxylic acid

C16H21NO5 — CID 120509635

IUPAC4-[(6-methoxy-1,3-benzodioxol-5-yl)methylamino]cyclohexane-1-carboxylic acid
SMILESCOc1cc2c(cc1CNC1CCC(C(=O)O)CC1)OCO2
InChIInChI=1S/C16H21NO5/c1-20-13-7-15-14(21-9-22-15)6-11(13)8-17-12-4-2-10(3-5-12)16(18)19/h6-7,10,12,17H,2-5,8-9H2,1H3,(H,18,19)
InChIKeyKCTREZNSEMKMNK-UHFFFAOYSA-N
MW307.35 g/mol
LogP2.16
Rot. Bonds5

About 4-[(6-methoxy-1,3-benzodioxol-5-yl)methylamino]cyclohexane-1-carboxylic acid

4-[(6-methoxy-1,3-benzodioxol-5-yl)methylamino]cyclohexane-1-carboxylic acid (PubChem CID 120509635) has the molecular formula C16H21NO5 and a molecular weight of 307.35 g/mol. Its IUPAC name is 4-[(6-methoxy-1,3-benzodioxol-5-yl)methylamino]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-[(6-methoxy-1,3-benzodioxol-5-yl)methylamino]cyclohexane-1-carboxylic acid
PubChem CID120509635
Molecular FormulaC16H21NO5
Molecular Weight307.35 g/mol
Exact Mass307.14
IUPAC Name4-[(6-methoxy-1,3-benzodioxol-5-yl)methylamino]cyclohexane-1-carboxylic acid
SMILESCOc1cc2c(cc1CNC1CCC(C(=O)O)CC1)OCO2
InChIInChI=1S/C16H21NO5/c1-20-13-7-15-14(21-9-22-15)6-11(13)8-17-12-4-2-10(3-5-12)16(18)19/h6-7,10,12,17H,2-5,8-9H2,1H3,(H,18,19)
InChIKeyKCTREZNSEMKMNK-UHFFFAOYSA-N
XLogP2.16
TPSA77.02 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.35
LogP ≤ 52.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

4-[(2-methoxy-4-phenylphenyl)methylamino]cyclohexane-1-carboxylic acid
CID 120509709
2-[cyclopropylmethyl-[3-[(6-methoxy-1,3-benzodioxol-5-yl)methylamino]cyclobutyl]amino]acetic acid
CID 122041774
4-[(2-hydroxy-3-methoxyphenyl)methylamino]cyclohexane-1-carboxylic acid
CID 65054526
4-[[2-(difluoromethoxy)-5-methoxyphenyl]methylamino]cyclohexane-1-carboxylic acid
CID 120509745
N-[[6-(2-methylidenebutoxy)-1,3-benzodioxol-5-yl]methyl]cyclopropanamine
CID 66047329
4-[(4-methoxynaphthalen-1-yl)methylamino]cyclohexane-1-carboxylic acid
CID 120509661
4-[(7-bromo-1,3-benzodioxol-5-yl)methylamino]cyclohexane-1-carboxylic acid
CID 120509812
4-[(3-methoxyphenyl)methylamino]cyclohexane-1-carboxylic acid
CID 60809214
3-[[6-[(cyclopropylamino)methyl]-1,3-benzodioxol-5-yl]oxy]propane-1,2-diol
CID 82850374
4-[(4-ethoxy-3-methoxyphenyl)methylamino]cyclohexane-1-carboxylic acid
CID 120509717
cyclohexyl-[3-[(6-methoxy-1,3-benzodioxol-5-yl)methylamino]-2-phenylpyrrolidin-1-yl]methanone
CID 134532747
3-[(5-chloro-2-methoxyphenyl)methylamino]cyclobutane-1-carboxylic acid
CID 166249845

Frequently Asked Questions

What is the IUPAC name of 4-[(6-methoxy-1,3-benzodioxol-5-yl)methylamino]cyclohexane-1-carboxylic acid?
The IUPAC name of 4-[(6-methoxy-1,3-benzodioxol-5-yl)methylamino]cyclohexane-1-carboxylic acid (CID 120509635) is 4-[(6-methoxy-1,3-benzodioxol-5-yl)methylamino]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-[(6-methoxy-1,3-benzodioxol-5-yl)methylamino]cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-[(6-methoxy-1,3-benzodioxol-5-yl)methylamino]cyclohexane-1-carboxylic acid is COc1cc2c(cc1CNC1CCC(C(=O)O)CC1)OCO2.
What is the InChIKey of 4-[(6-methoxy-1,3-benzodioxol-5-yl)methylamino]cyclohexane-1-carboxylic acid?
The InChIKey is KCTREZNSEMKMNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO5/c1-20-13-7-15-14(21-9-22-15)6-11(13)8-17-12-4-2-10(3-5-12)16(18)19/h6-7,10,12,17H,2-5,8-9H2,1H3,(H,18,19).
What are the key properties of 4-[(6-methoxy-1,3-benzodioxol-5-yl)methylamino]cyclohexane-1-carboxylic acid?
4-[(6-methoxy-1,3-benzodioxol-5-yl)methylamino]cyclohexane-1-carboxylic acid has a molecular weight of 307.35 g/mol, XLogP of 2.16, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(6-methoxy-1,3-benzodioxol-5-yl)methylamino]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 120509635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).