4-[[3-(1,3-benzodioxol-5-yloxy)-2-hydroxypropyl]carbamoylamino]cyclohexane-1-carboxylic acid

C18H24N2O7 — CID 122025005

IUPAC4-[[3-(1,3-benzodioxol-5-yloxy)-2-hydroxypropyl]carbamoylamino]cyclohexane-1-carboxylic acid
SMILESO=C(NCC(O)COc1ccc2c(c1)OCO2)NC1CCC(C(=O)O)CC1
InChIInChI=1S/C18H24N2O7/c21-13(9-25-14-5-6-15-16(7-14)27-10-26-15)8-19-18(24)20-12-3-1-11(2-4-12)17(22)23/h5-7,11-13,21H,1-4,8-10H2,(H,22,23)(H2,19,20,24)
InChIKeyMCAUCPHRNYKCDV-UHFFFAOYSA-N
MW380.40 g/mol
LogP1.10
Rot. Bonds7

About 4-[[3-(1,3-benzodioxol-5-yloxy)-2-hydroxypropyl]carbamoylamino]cyclohexane-1-carboxylic acid

4-[[3-(1,3-benzodioxol-5-yloxy)-2-hydroxypropyl]carbamoylamino]cyclohexane-1-carboxylic acid (PubChem CID 122025005) has the molecular formula C18H24N2O7 and a molecular weight of 380.40 g/mol. Its IUPAC name is 4-[[3-(1,3-benzodioxol-5-yloxy)-2-hydroxypropyl]carbamoylamino]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-[[3-(1,3-benzodioxol-5-yloxy)-2-hydroxypropyl]carbamoylamino]cyclohexane-1-carboxylic acid
PubChem CID122025005
Molecular FormulaC18H24N2O7
Molecular Weight380.40 g/mol
Exact Mass380.16
IUPAC Name4-[[3-(1,3-benzodioxol-5-yloxy)-2-hydroxypropyl]carbamoylamino]cyclohexane-1-carboxylic acid
SMILESO=C(NCC(O)COc1ccc2c(c1)OCO2)NC1CCC(C(=O)O)CC1
InChIInChI=1S/C18H24N2O7/c21-13(9-25-14-5-6-15-16(7-14)27-10-26-15)8-19-18(24)20-12-3-1-11(2-4-12)17(22)23/h5-7,11-13,21H,1-4,8-10H2,(H,22,23)(H2,19,20,24)
InChIKeyMCAUCPHRNYKCDV-UHFFFAOYSA-N
XLogP1.10
TPSA126.35 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.40
LogP ≤ 51.10
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Related Compounds

N-[3-(1,3-benzodioxol-5-yloxy)-2-hydroxypropyl]-2-(cyclopropylmethylamino)acetamide;hydrochloride
CID 119751804
N-[(2S)-3-(1,3-benzodioxol-5-yloxy)-2-hydroxypropyl]-2-chlorobenzamide
CID 94799470
N-[3-(1,3-benzodioxol-5-yloxy)-2-hydroxypropyl]pyrrolidine-2-carboxamide;hydrochloride
CID 119305067
1-[3-(1,3-benzodioxol-5-yloxy)-2-hydroxypropyl]-3-(3-fluorophenyl)urea
CID 51102218
N-[(2R)-3-(1,3-benzodioxol-5-yloxy)-2-hydroxypropyl]-2-(4-chlorophenyl)acetamide
CID 52505208
4-amino-N-[3-(1,3-benzodioxol-5-yloxy)-2-hydroxypropyl]butanamide
CID 119305084
N-[(2R)-3-(1,3-benzodioxol-5-yloxy)-2-hydroxypropyl]pyridine-4-carboxamide
CID 94796566
(2R)-N-[(2S)-3-(1,3-benzodioxol-5-yloxy)-2-hydroxypropyl]-2-phenylmethoxypropanamide
CID 52528634
1-cyclopropyl-3-[2-hydroxy-3-[4-(trifluoromethyl)phenoxy]propyl]urea
CID 110904584
2-amino-N-[3-(1,3-benzodioxol-5-yloxy)-2-hydroxypropyl]-2-methylpentanamide
CID 119751829
N-[3-(1,3-benzodioxol-5-yloxy)-2-hydroxypropyl]-2-(4-cyanophenoxy)acetamide
CID 47930494
1-[(2S)-3-(1,3-benzodioxol-5-yloxy)-2-hydroxypropyl]piperidine-4-carboxamide
CID 6926883

Frequently Asked Questions

What is the IUPAC name of 4-[[3-(1,3-benzodioxol-5-yloxy)-2-hydroxypropyl]carbamoylamino]cyclohexane-1-carboxylic acid?
The IUPAC name of 4-[[3-(1,3-benzodioxol-5-yloxy)-2-hydroxypropyl]carbamoylamino]cyclohexane-1-carboxylic acid (CID 122025005) is 4-[[3-(1,3-benzodioxol-5-yloxy)-2-hydroxypropyl]carbamoylamino]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-[[3-(1,3-benzodioxol-5-yloxy)-2-hydroxypropyl]carbamoylamino]cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-[[3-(1,3-benzodioxol-5-yloxy)-2-hydroxypropyl]carbamoylamino]cyclohexane-1-carboxylic acid is O=C(NCC(O)COc1ccc2c(c1)OCO2)NC1CCC(C(=O)O)CC1.
What is the InChIKey of 4-[[3-(1,3-benzodioxol-5-yloxy)-2-hydroxypropyl]carbamoylamino]cyclohexane-1-carboxylic acid?
The InChIKey is MCAUCPHRNYKCDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N2O7/c21-13(9-25-14-5-6-15-16(7-14)27-10-26-15)8-19-18(24)20-12-3-1-11(2-4-12)17(22)23/h5-7,11-13,21H,1-4,8-10H2,(H,22,23)(H2,19,20,24).
What are the key properties of 4-[[3-(1,3-benzodioxol-5-yloxy)-2-hydroxypropyl]carbamoylamino]cyclohexane-1-carboxylic acid?
4-[[3-(1,3-benzodioxol-5-yloxy)-2-hydroxypropyl]carbamoylamino]cyclohexane-1-carboxylic acid has a molecular weight of 380.40 g/mol, XLogP of 1.10, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-(1,3-benzodioxol-5-yloxy)-2-hydroxypropyl]carbamoylamino]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 122025005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).