4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethylcarbamoylamino)cyclohexane-1-carboxylic acid

C18H24N2O5 — CID 122000432

IUPAC4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethylcarbamoylamino)cyclohexane-1-carboxylic acid
SMILESO=C(NCc1ccc2c(c1)OCCCO2)NC1CCC(C(=O)O)CC1
InChIInChI=1S/C18H24N2O5/c21-17(22)13-3-5-14(6-4-13)20-18(23)19-11-12-2-7-15-16(10-12)25-9-1-8-24-15/h2,7,10,13-14H,1,3-6,8-9,11H2,(H,21,22)(H2,19,20,23)
InChIKeyHQHYKOUWQITHFL-UHFFFAOYSA-N
MW348.40 g/mol
LogP2.29
Rot. Bonds4

About 4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethylcarbamoylamino)cyclohexane-1-carboxylic acid

4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethylcarbamoylamino)cyclohexane-1-carboxylic acid (PubChem CID 122000432) has the molecular formula C18H24N2O5 and a molecular weight of 348.40 g/mol. Its IUPAC name is 4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethylcarbamoylamino)cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethylcarbamoylamino)cyclohexane-1-carboxylic acid
PubChem CID122000432
Molecular FormulaC18H24N2O5
Molecular Weight348.40 g/mol
Exact Mass348.17
IUPAC Name4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethylcarbamoylamino)cyclohexane-1-carboxylic acid
SMILESO=C(NCc1ccc2c(c1)OCCCO2)NC1CCC(C(=O)O)CC1
InChIInChI=1S/C18H24N2O5/c21-17(22)13-3-5-14(6-4-13)20-18(23)19-11-12-2-7-15-16(10-12)25-9-1-8-24-15/h2,7,10,13-14H,1,3-6,8-9,11H2,(H,21,22)(H2,19,20,23)
InChIKeyHQHYKOUWQITHFL-UHFFFAOYSA-N
XLogP2.29
TPSA96.89 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.40
LogP ≤ 52.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethylcarbamoylamino)cyclohexane-1-carboxylic acid with MolForge

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Related Compounds

1-cyclohexyl-3-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]urea
CID 110775706
4-[(4-fluorophenyl)methylcarbamoylamino]cyclohexane-1-carboxylic acid
CID 61190166
3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethylcarbamoylamino)propanoic acid
CID 122000428
2-[4-(2,3-dihydro-1,4-benzodioxin-6-ylmethylcarbamoylamino)piperidin-1-yl]acetamide
CID 51077514
N-cyclopropyl-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethylamino)propanamide
CID 115672887
1-(1,3-benzodioxol-5-ylmethyl)-3-(oxolan-3-yl)urea
CID 115755744
N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)piperidine-4-carboxamide
CID 98037542
3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethylurea
CID 66502369
4-[[1-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopentyl]carbamoylamino]cyclohexane-1-carboxylic acid
CID 122023334
N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-2-hydroxyacetamide
CID 115139805
N-cyclopropyl-2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide
CID 17392024
4-[[1-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopentyl]methylamino]cyclohexane-1-carboxylic acid
CID 122030094

Frequently Asked Questions

What is the IUPAC name of 4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethylcarbamoylamino)cyclohexane-1-carboxylic acid?
The IUPAC name of 4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethylcarbamoylamino)cyclohexane-1-carboxylic acid (CID 122000432) is 4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethylcarbamoylamino)cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethylcarbamoylamino)cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethylcarbamoylamino)cyclohexane-1-carboxylic acid is O=C(NCc1ccc2c(c1)OCCCO2)NC1CCC(C(=O)O)CC1.
What is the InChIKey of 4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethylcarbamoylamino)cyclohexane-1-carboxylic acid?
The InChIKey is HQHYKOUWQITHFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N2O5/c21-17(22)13-3-5-14(6-4-13)20-18(23)19-11-12-2-7-15-16(10-12)25-9-1-8-24-15/h2,7,10,13-14H,1,3-6,8-9,11H2,(H,21,22)(H2,19,20,23).
What are the key properties of 4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethylcarbamoylamino)cyclohexane-1-carboxylic acid?
4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethylcarbamoylamino)cyclohexane-1-carboxylic acid has a molecular weight of 348.40 g/mol, XLogP of 2.29, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethylcarbamoylamino)cyclohexane-1-carboxylic acid is sourced from PubChem (CID 122000432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).