1-[2-(cyclohepten-1-yl)ethyl]-3-(1,4,8-trioxaspiro[4.5]decan-3-ylmethyl)urea

C18H30N2O4 — CID 122138899

IUPAC1-[2-(cyclohepten-1-yl)ethyl]-3-(1,4,8-trioxaspiro[4.5]decan-3-ylmethyl)urea
SMILESO=C(NCCC1=CCCCCC1)NCC1COC2(CCOCC2)O1
InChIInChI=1S/C18H30N2O4/c21-17(19-10-7-15-5-3-1-2-4-6-15)20-13-16-14-23-18(24-16)8-11-22-12-9-18/h5,16H,1-4,6-14H2,(H2,19,20,21)
InChIKeyAUXIWCVXUGVLKP-UHFFFAOYSA-N
MW338.45 g/mol
LogP2.49
Rot. Bonds5

About 1-[2-(cyclohepten-1-yl)ethyl]-3-(1,4,8-trioxaspiro[4.5]decan-3-ylmethyl)urea

1-[2-(cyclohepten-1-yl)ethyl]-3-(1,4,8-trioxaspiro[4.5]decan-3-ylmethyl)urea (PubChem CID 122138899) has the molecular formula C18H30N2O4 and a molecular weight of 338.45 g/mol. Its IUPAC name is 1-[2-(cyclohepten-1-yl)ethyl]-3-(1,4,8-trioxaspiro[4.5]decan-3-ylmethyl)urea.

Molecular Properties

Compound Name1-[2-(cyclohepten-1-yl)ethyl]-3-(1,4,8-trioxaspiro[4.5]decan-3-ylmethyl)urea
PubChem CID122138899
Molecular FormulaC18H30N2O4
Molecular Weight338.45 g/mol
Exact Mass338.22
IUPAC Name1-[2-(cyclohepten-1-yl)ethyl]-3-(1,4,8-trioxaspiro[4.5]decan-3-ylmethyl)urea
SMILESO=C(NCCC1=CCCCCC1)NCC1COC2(CCOCC2)O1
InChIInChI=1S/C18H30N2O4/c21-17(19-10-7-15-5-3-1-2-4-6-15)20-13-16-14-23-18(24-16)8-11-22-12-9-18/h5,16H,1-4,6-14H2,(H2,19,20,21)
InChIKeyAUXIWCVXUGVLKP-UHFFFAOYSA-N
XLogP2.49
TPSA68.82 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.45
LogP ≤ 52.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

4-[2-(cyclopenten-1-yl)ethylcarbamoylamino]oxane-4-carboxylic acid
CID 106178328
1-[2-(cyclohexen-1-yl)ethyl]-3-[[4-(morpholin-4-ylmethyl)phenyl]methyl]urea
CID 30312311
1-[2-(cyclopenten-1-yl)ethyl]-3-(oxan-4-yl)urea
CID 127648179
[2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl] oxane-4-carboxylate
CID 55374912
1-[2-(cyclohexen-1-yl)ethyl]-3-(3-methylbutyl)urea
CID 110299684
1-[2-(cyclohexen-1-yl)ethylcarbamoylamino]cyclobutane-1-carboxylic acid
CID 107855984
N'-[[(3R)-1,4-dioxaspiro[4.5]decan-3-yl]methyl]-N-(2-morpholin-4-ylethyl)oxamide
CID 7645739
1-[2-(cyclohexen-1-yl)ethyl]-3-(2,6-dimethylphenyl)urea
CID 4995212
1-[2-(cyclohexen-1-yl)ethyl]-3-[(6-morpholin-4-yl-3-pyridinyl)methyl]urea
CID 41224373
4-[2-(cyclohexen-1-yl)ethylcarbamoyl]morpholine-3-carboxylic acid
CID 103994441
2-(cyclohexen-1-yl)-N-(oxan-4-ylmethyl)ethanamine
CID 62387139
3-chloro-N-[2-(cyclohexen-1-yl)ethylcarbamoyl]propanamide
CID 103603928

Frequently Asked Questions

What is the IUPAC name of 1-[2-(cyclohepten-1-yl)ethyl]-3-(1,4,8-trioxaspiro[4.5]decan-3-ylmethyl)urea?
The IUPAC name of 1-[2-(cyclohepten-1-yl)ethyl]-3-(1,4,8-trioxaspiro[4.5]decan-3-ylmethyl)urea (CID 122138899) is 1-[2-(cyclohepten-1-yl)ethyl]-3-(1,4,8-trioxaspiro[4.5]decan-3-ylmethyl)urea.
What is the SMILES notation for 1-[2-(cyclohepten-1-yl)ethyl]-3-(1,4,8-trioxaspiro[4.5]decan-3-ylmethyl)urea?
The canonical SMILES for 1-[2-(cyclohepten-1-yl)ethyl]-3-(1,4,8-trioxaspiro[4.5]decan-3-ylmethyl)urea is O=C(NCCC1=CCCCCC1)NCC1COC2(CCOCC2)O1.
What is the InChIKey of 1-[2-(cyclohepten-1-yl)ethyl]-3-(1,4,8-trioxaspiro[4.5]decan-3-ylmethyl)urea?
The InChIKey is AUXIWCVXUGVLKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30N2O4/c21-17(19-10-7-15-5-3-1-2-4-6-15)20-13-16-14-23-18(24-16)8-11-22-12-9-18/h5,16H,1-4,6-14H2,(H2,19,20,21).
What are the key properties of 1-[2-(cyclohepten-1-yl)ethyl]-3-(1,4,8-trioxaspiro[4.5]decan-3-ylmethyl)urea?
1-[2-(cyclohepten-1-yl)ethyl]-3-(1,4,8-trioxaspiro[4.5]decan-3-ylmethyl)urea has a molecular weight of 338.45 g/mol, XLogP of 2.49, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(cyclohepten-1-yl)ethyl]-3-(1,4,8-trioxaspiro[4.5]decan-3-ylmethyl)urea is sourced from PubChem (CID 122138899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).