1-[(1S)-1-(4-chlorophenyl)ethyl]-3-(1,9-dioxaspiro[5.5]undecan-4-yl)urea

C18H25ClN2O3 — CID 128676663

IUPAC1-[(1S)-1-(4-chlorophenyl)ethyl]-3-(1,9-dioxaspiro[5.5]undecan-4-yl)urea
SMILESC[C@H](NC(=O)NC1CCOC2(CCOCC2)C1)c1ccc(Cl)cc1
InChIInChI=1S/C18H25ClN2O3/c1-13(14-2-4-15(19)5-3-14)20-17(22)21-16-6-9-24-18(12-16)7-10-23-11-8-18/h2-5,13,16H,6-12H2,1H3,(H2,20,21,22)/t13-,16?/m0/s1
InChIKeyIXYVZZIGLJECOF-KNVGNIICSA-N
MW352.86 g/mol
LogP3.43
Rot. Bonds3

About 1-[(1S)-1-(4-chlorophenyl)ethyl]-3-(1,9-dioxaspiro[5.5]undecan-4-yl)urea

1-[(1S)-1-(4-chlorophenyl)ethyl]-3-(1,9-dioxaspiro[5.5]undecan-4-yl)urea (PubChem CID 128676663) has the molecular formula C18H25ClN2O3 and a molecular weight of 352.86 g/mol. Its IUPAC name is 1-[(1S)-1-(4-chlorophenyl)ethyl]-3-(1,9-dioxaspiro[5.5]undecan-4-yl)urea.

Molecular Properties

Compound Name1-[(1S)-1-(4-chlorophenyl)ethyl]-3-(1,9-dioxaspiro[5.5]undecan-4-yl)urea
PubChem CID128676663
Molecular FormulaC18H25ClN2O3
Molecular Weight352.86 g/mol
Exact Mass352.16
IUPAC Name1-[(1S)-1-(4-chlorophenyl)ethyl]-3-(1,9-dioxaspiro[5.5]undecan-4-yl)urea
SMILESC[C@H](NC(=O)NC1CCOC2(CCOCC2)C1)c1ccc(Cl)cc1
InChIInChI=1S/C18H25ClN2O3/c1-13(14-2-4-15(19)5-3-14)20-17(22)21-16-6-9-24-18(12-16)7-10-23-11-8-18/h2-5,13,16H,6-12H2,1H3,(H2,20,21,22)/t13-,16?/m0/s1
InChIKeyIXYVZZIGLJECOF-KNVGNIICSA-N
XLogP3.43
TPSA59.59 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.86
LogP ≤ 53.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(1R)-1-(4-chlorophenyl)ethyl]-2,6-dioxaspiro[4.5]decan-9-amine
CID 81352982
N-[(1S)-1-(4-chlorophenyl)ethyl]-2,6-dioxaspiro[4.5]decan-9-amine
CID 81355317
1-[(5R,9S)-6-oxa-2-thiaspiro[4.5]decan-9-yl]-3-[(1S)-1-phenylethyl]urea
CID 98793521
1-(3-chlorophenyl)-3-[(4R)-1,9-dioxaspiro[5.5]undecan-4-yl]urea
CID 96579890
4-[[(1R)-1-(4-chlorophenyl)ethyl]carbamoylamino]cyclohexane-1-carboxylic acid
CID 122017510
1-[(1S)-1-(oxan-4-yl)ethyl]-3-[(9S)-6-oxaspiro[4.5]decan-9-yl]urea
CID 97235034
N-[1-(4-chlorophenyl)ethyl]-2-(1,9-dioxa-4-azaspiro[5.5]undecan-4-yl)acetamide
CID 139009077
N-[(4R)-1,9-dioxaspiro[5.5]undecan-4-yl]-2,5-difluorobenzamide
CID 99972757
1-(1,9-dioxaspiro[5.5]undecan-4-yl)-3-(1-ethyl-6-oxo-3-pyridinyl)urea
CID 127601692
1-[(1S)-1-(5-methylfuran-2-yl)ethyl]-3-[(5S,9R)-6-oxa-2-thiaspiro[4.5]decan-9-yl]urea
CID 97234911
1-(oxolan-3-yl)-3-(1-pyridin-4-ylethyl)urea
CID 115758270
2-chloro-N-[(4R)-1,9-dioxaspiro[5.5]undecan-4-yl]-4-fluorobenzamide
CID 99970364

Frequently Asked Questions

What is the IUPAC name of 1-[(1S)-1-(4-chlorophenyl)ethyl]-3-(1,9-dioxaspiro[5.5]undecan-4-yl)urea?
The IUPAC name of 1-[(1S)-1-(4-chlorophenyl)ethyl]-3-(1,9-dioxaspiro[5.5]undecan-4-yl)urea (CID 128676663) is 1-[(1S)-1-(4-chlorophenyl)ethyl]-3-(1,9-dioxaspiro[5.5]undecan-4-yl)urea.
What is the SMILES notation for 1-[(1S)-1-(4-chlorophenyl)ethyl]-3-(1,9-dioxaspiro[5.5]undecan-4-yl)urea?
The canonical SMILES for 1-[(1S)-1-(4-chlorophenyl)ethyl]-3-(1,9-dioxaspiro[5.5]undecan-4-yl)urea is C[C@H](NC(=O)NC1CCOC2(CCOCC2)C1)c1ccc(Cl)cc1.
What is the InChIKey of 1-[(1S)-1-(4-chlorophenyl)ethyl]-3-(1,9-dioxaspiro[5.5]undecan-4-yl)urea?
The InChIKey is IXYVZZIGLJECOF-KNVGNIICSA-N. The full InChI is InChI=1S/C18H25ClN2O3/c1-13(14-2-4-15(19)5-3-14)20-17(22)21-16-6-9-24-18(12-16)7-10-23-11-8-18/h2-5,13,16H,6-12H2,1H3,(H2,20,21,22)/t13-,16?/m0/s1.
What are the key properties of 1-[(1S)-1-(4-chlorophenyl)ethyl]-3-(1,9-dioxaspiro[5.5]undecan-4-yl)urea?
1-[(1S)-1-(4-chlorophenyl)ethyl]-3-(1,9-dioxaspiro[5.5]undecan-4-yl)urea has a molecular weight of 352.86 g/mol, XLogP of 3.43, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S)-1-(4-chlorophenyl)ethyl]-3-(1,9-dioxaspiro[5.5]undecan-4-yl)urea is sourced from PubChem (CID 128676663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).