3-amino-2-[9-(3,3-dimethylbutyl)-3,9-diazaspiro[5.5]undecane-3-carbonyl]-N-ethyl-3-(1,2-oxazol-3-yl)prop-2-enimidoyl chloride

C24H38ClN5O2 — CID 166083702

IUPAC3-amino-2-[9-(3,3-dimethylbutyl)-3,9-diazaspiro[5.5]undecane-3-carbonyl]-N-ethyl-3-(1,2-oxazol-3-yl)prop-2-enimidoyl chloride
SMILESCC/N=C(\Cl)C(C(=O)N1CCC2(CCN(CCC(C)(C)C)CC2)CC1)=C(N)c1ccon1
InChIInChI=1S/C24H38ClN5O2/c1-5-27-21(25)19(20(26)18-6-17-32-28-18)22(31)30-15-10-24(11-16-30)8-13-29(14-9-24)12-7-23(2,3)4/h6,17H,5,7-16,26H2,1-4H3/b20-19?,27-21-
InChIKeySWJAGDCJBUCFQV-QZMCVJTASA-N
MW464.05 g/mol
LogP4.14
Rot. Bonds6

About 3-amino-2-[9-(3,3-dimethylbutyl)-3,9-diazaspiro[5.5]undecane-3-carbonyl]-N-ethyl-3-(1,2-oxazol-3-yl)prop-2-enimidoyl chloride

3-amino-2-[9-(3,3-dimethylbutyl)-3,9-diazaspiro[5.5]undecane-3-carbonyl]-N-ethyl-3-(1,2-oxazol-3-yl)prop-2-enimidoyl chloride (PubChem CID 166083702) has the molecular formula C24H38ClN5O2 and a molecular weight of 464.05 g/mol. Its IUPAC name is 3-amino-2-[9-(3,3-dimethylbutyl)-3,9-diazaspiro[5.5]undecane-3-carbonyl]-N-ethyl-3-(1,2-oxazol-3-yl)prop-2-enimidoyl chloride.

Molecular Properties

Compound Name3-amino-2-[9-(3,3-dimethylbutyl)-3,9-diazaspiro[5.5]undecane-3-carbonyl]-N-ethyl-3-(1,2-oxazol-3-yl)prop-2-enimidoyl chloride
PubChem CID166083702
Molecular FormulaC24H38ClN5O2
Molecular Weight464.05 g/mol
Exact Mass463.27
IUPAC Name3-amino-2-[9-(3,3-dimethylbutyl)-3,9-diazaspiro[5.5]undecane-3-carbonyl]-N-ethyl-3-(1,2-oxazol-3-yl)prop-2-enimidoyl chloride
SMILESCC/N=C(\Cl)C(C(=O)N1CCC2(CCN(CCC(C)(C)C)CC2)CC1)=C(N)c1ccon1
InChIInChI=1S/C24H38ClN5O2/c1-5-27-21(25)19(20(26)18-6-17-32-28-18)22(31)30-15-10-24(11-16-30)8-13-29(14-9-24)12-7-23(2,3)4/h6,17H,5,7-16,26H2,1-4H3/b20-19?,27-21-
InChIKeySWJAGDCJBUCFQV-QZMCVJTASA-N
XLogP4.14
TPSA87.96 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.05
LogP ≤ 54.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(Z)-3-amino-3-(5-cyclopropyl-1,2-oxazol-3-yl)-2-[9-(3,3-dimethylbutyl)-3,9-diazaspiro[5.5]undecane-3-carbonyl]-N-ethylprop-2-enimidoyl chloride
CID 166083448
(Z)-3-amino-2-[9-(3,3-dimethylbutyl)-3,9-diazaspiro[5.5]undecane-3-carbonyl]-N-ethyl-3-(1-propan-2-ylpyrazol-4-yl)prop-2-enimidoyl chloride
CID 166083722
(Z)-3-amino-3-(5-cyclopropyl-1,2-oxazol-3-yl)-2-[9-(3,3-dimethylbutyl)-3,9-diazaspiro[5.5]undecane-3-carbonyl]-N-methylprop-2-enimidoyl chloride
CID 166083535
(Z)-3-amino-2-[7-(3,3-dimethylbutyl)-2,7-diazaspiro[3.5]nonane-2-carbonyl]-N-methyl-3-(5-methyl-1,2-oxazol-3-yl)prop-2-enimidoyl chloride
CID 166083598
[5-chloro-1-ethyl-3-(5-propan-2-yl-1,2-oxazol-3-yl)pyrazol-4-yl]-[9-(3,3-dimethylbutyl)-2,9-diazaspiro[5.5]undecan-2-yl]methanone
CID 166083470
[2-(aminomethyl)-1,3-thiazol-4-yl]-[4-(3,3-dimethylbutyl)piperazin-1-yl]methanone
CID 119860162
4,4-dimethyl-1-(7-propyl-2,7-diazaspiro[3.5]nonan-2-yl)pentan-1-one
CID 170065017
1-[3-(3,3-dimethylbutanoyl)-3,9-diazaspiro[5.5]undecan-9-yl]-3,3-dimethylbutan-1-one
CID 166255184
ethane;1-(9-propyl-3,9-diazaspiro[5.5]undecan-3-yl)ethanone
CID 155751989
N-(2,2-dimethylpropyl)-1,2-oxazole-3-carboxamide
CID 130679942
9-(3,3-dimethylbutyl)-3-[(6-pyridin-4-yl-3-pyridinyl)sulfonyl]-3,9-diazaspiro[5.5]undecane
CID 166097408
3-[5-chloro-4-[[9-(3,3-dimethylbutyl)-3,9-diazaspiro[5.5]undecan-3-yl]methyl]-1-methylpyrazol-3-yl]-5-methyl-1,2-oxazole
CID 166083536

Frequently Asked Questions

What is the IUPAC name of 3-amino-2-[9-(3,3-dimethylbutyl)-3,9-diazaspiro[5.5]undecane-3-carbonyl]-N-ethyl-3-(1,2-oxazol-3-yl)prop-2-enimidoyl chloride?
The IUPAC name of 3-amino-2-[9-(3,3-dimethylbutyl)-3,9-diazaspiro[5.5]undecane-3-carbonyl]-N-ethyl-3-(1,2-oxazol-3-yl)prop-2-enimidoyl chloride (CID 166083702) is 3-amino-2-[9-(3,3-dimethylbutyl)-3,9-diazaspiro[5.5]undecane-3-carbonyl]-N-ethyl-3-(1,2-oxazol-3-yl)prop-2-enimidoyl chloride.
What is the SMILES notation for 3-amino-2-[9-(3,3-dimethylbutyl)-3,9-diazaspiro[5.5]undecane-3-carbonyl]-N-ethyl-3-(1,2-oxazol-3-yl)prop-2-enimidoyl chloride?
The canonical SMILES for 3-amino-2-[9-(3,3-dimethylbutyl)-3,9-diazaspiro[5.5]undecane-3-carbonyl]-N-ethyl-3-(1,2-oxazol-3-yl)prop-2-enimidoyl chloride is CC/N=C(\Cl)C(C(=O)N1CCC2(CCN(CCC(C)(C)C)CC2)CC1)=C(N)c1ccon1.
What is the InChIKey of 3-amino-2-[9-(3,3-dimethylbutyl)-3,9-diazaspiro[5.5]undecane-3-carbonyl]-N-ethyl-3-(1,2-oxazol-3-yl)prop-2-enimidoyl chloride?
The InChIKey is SWJAGDCJBUCFQV-QZMCVJTASA-N. The full InChI is InChI=1S/C24H38ClN5O2/c1-5-27-21(25)19(20(26)18-6-17-32-28-18)22(31)30-15-10-24(11-16-30)8-13-29(14-9-24)12-7-23(2,3)4/h6,17H,5,7-16,26H2,1-4H3/b20-19?,27-21-.
What are the key properties of 3-amino-2-[9-(3,3-dimethylbutyl)-3,9-diazaspiro[5.5]undecane-3-carbonyl]-N-ethyl-3-(1,2-oxazol-3-yl)prop-2-enimidoyl chloride?
3-amino-2-[9-(3,3-dimethylbutyl)-3,9-diazaspiro[5.5]undecane-3-carbonyl]-N-ethyl-3-(1,2-oxazol-3-yl)prop-2-enimidoyl chloride has a molecular weight of 464.05 g/mol, XLogP of 4.14, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-2-[9-(3,3-dimethylbutyl)-3,9-diazaspiro[5.5]undecane-3-carbonyl]-N-ethyl-3-(1,2-oxazol-3-yl)prop-2-enimidoyl chloride is sourced from PubChem (CID 166083702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).