9-[(2-chloro-5-methoxy-4-prop-2-enoxyphenyl)methyl]-2,9-diazaspiro[5.5]undecan-3-one

C20H27ClN2O3 — CID 131911841

IUPAC9-[(2-chloro-5-methoxy-4-prop-2-enoxyphenyl)methyl]-2,9-diazaspiro[5.5]undecan-3-one
SMILESC=CCOc1cc(Cl)c(CN2CCC3(CCC(=O)NC3)CC2)cc1OC
InChIInChI=1S/C20H27ClN2O3/c1-3-10-26-18-12-16(21)15(11-17(18)25-2)13-23-8-6-20(7-9-23)5-4-19(24)22-14-20/h3,11-12H,1,4-10,13-14H2,2H3,(H,22,24)
InChIKeyZDNYDSVLYVOGMI-UHFFFAOYSA-N
MW378.90 g/mol
LogP3.41
Rot. Bonds6

About 9-[(2-chloro-5-methoxy-4-prop-2-enoxyphenyl)methyl]-2,9-diazaspiro[5.5]undecan-3-one

9-[(2-chloro-5-methoxy-4-prop-2-enoxyphenyl)methyl]-2,9-diazaspiro[5.5]undecan-3-one (PubChem CID 131911841) has the molecular formula C20H27ClN2O3 and a molecular weight of 378.90 g/mol. Its IUPAC name is 9-[(2-chloro-5-methoxy-4-prop-2-enoxyphenyl)methyl]-2,9-diazaspiro[5.5]undecan-3-one.

Molecular Properties

Compound Name9-[(2-chloro-5-methoxy-4-prop-2-enoxyphenyl)methyl]-2,9-diazaspiro[5.5]undecan-3-one
PubChem CID131911841
Molecular FormulaC20H27ClN2O3
Molecular Weight378.90 g/mol
Exact Mass378.17
IUPAC Name9-[(2-chloro-5-methoxy-4-prop-2-enoxyphenyl)methyl]-2,9-diazaspiro[5.5]undecan-3-one
SMILESC=CCOc1cc(Cl)c(CN2CCC3(CCC(=O)NC3)CC2)cc1OC
InChIInChI=1S/C20H27ClN2O3/c1-3-10-26-18-12-16(21)15(11-17(18)25-2)13-23-8-6-20(7-9-23)5-4-19(24)22-14-20/h3,11-12H,1,4-10,13-14H2,2H3,(H,22,24)
InChIKeyZDNYDSVLYVOGMI-UHFFFAOYSA-N
XLogP3.41
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.90
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[(2-chloro-5-methoxy-4-prop-2-enoxyphenyl)methyl]-3-[(dimethylamino)methyl]piperidin-3-ol
CID 131943086
9-[(4-ethylphenyl)methyl]-2,9-diazaspiro[5.5]undecan-3-one
CID 98896652
4-[(2-chloro-5-ethoxy-4-methoxyphenyl)methyl]piperazine-1-sulfonamide
CID 77089726
1-[[2-chloro-4-(cyclopropylmethoxy)-5-methoxyphenyl]methyl]piperazine
CID 117495710
9-[(2-chloro-4-fluorophenyl)methyl]-2-prop-2-enyl-2,9-diazaspiro[5.5]undecan-3-one
CID 70753366
1-[(2-chloro-4,5-dimethoxyphenyl)methyl]-4-(2-methylsulfanylethyl)piperazine
CID 77082738
(3aS,6aS)-5-[(2-chloro-4-ethoxy-5-methoxyphenyl)methyl]-2-prop-2-enyl-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
CID 133111724
1-[(2-chloro-5-methoxy-4-methylphenyl)methyl]piperazine
CID 117390256
3-[(6-methoxy-2,3-dihydro-1H-inden-5-yl)methyl]-10-methyl-3,10-diazaspiro[5.6]dodecan-9-one
CID 77084715
(1S,5R)-7-[(2-chloro-5-ethoxy-4-methoxyphenyl)methyl]-3-oxa-7,9-diazabicyclo[3.3.2]decan-10-one
CID 135094383
(6S)-4-[(5-chloro-2,4-dimethoxyphenyl)methyl]-1-methyl-1,4,10-triazaspiro[5.6]dodecan-9-one
CID 97146191
(1S,5R)-7-[(2-chloro-4,5-dimethoxyphenyl)methyl]-3-oxa-7,9-diazabicyclo[3.3.2]decan-10-one
CID 135111168

Frequently Asked Questions

What is the IUPAC name of 9-[(2-chloro-5-methoxy-4-prop-2-enoxyphenyl)methyl]-2,9-diazaspiro[5.5]undecan-3-one?
The IUPAC name of 9-[(2-chloro-5-methoxy-4-prop-2-enoxyphenyl)methyl]-2,9-diazaspiro[5.5]undecan-3-one (CID 131911841) is 9-[(2-chloro-5-methoxy-4-prop-2-enoxyphenyl)methyl]-2,9-diazaspiro[5.5]undecan-3-one.
What is the SMILES notation for 9-[(2-chloro-5-methoxy-4-prop-2-enoxyphenyl)methyl]-2,9-diazaspiro[5.5]undecan-3-one?
The canonical SMILES for 9-[(2-chloro-5-methoxy-4-prop-2-enoxyphenyl)methyl]-2,9-diazaspiro[5.5]undecan-3-one is C=CCOc1cc(Cl)c(CN2CCC3(CCC(=O)NC3)CC2)cc1OC.
What is the InChIKey of 9-[(2-chloro-5-methoxy-4-prop-2-enoxyphenyl)methyl]-2,9-diazaspiro[5.5]undecan-3-one?
The InChIKey is ZDNYDSVLYVOGMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27ClN2O3/c1-3-10-26-18-12-16(21)15(11-17(18)25-2)13-23-8-6-20(7-9-23)5-4-19(24)22-14-20/h3,11-12H,1,4-10,13-14H2,2H3,(H,22,24).
What are the key properties of 9-[(2-chloro-5-methoxy-4-prop-2-enoxyphenyl)methyl]-2,9-diazaspiro[5.5]undecan-3-one?
9-[(2-chloro-5-methoxy-4-prop-2-enoxyphenyl)methyl]-2,9-diazaspiro[5.5]undecan-3-one has a molecular weight of 378.90 g/mol, XLogP of 3.41, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[(2-chloro-5-methoxy-4-prop-2-enoxyphenyl)methyl]-2,9-diazaspiro[5.5]undecan-3-one is sourced from PubChem (CID 131911841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).