N-(2-chloro-4,6-dimethylphenyl)-1-(1,4-dioxa-8-azaspiro[4.5]decane-8-carbonyl)cyclopropane-1-carboxamide

C20H25ClN2O4 — CID 108978529

IUPACN-(2-chloro-4,6-dimethylphenyl)-1-(1,4-dioxa-8-azaspiro[4.5]decane-8-carbonyl)cyclopropane-1-carboxamide
SMILESCc1cc(C)c(NC(=O)C2(C(=O)N3CCC4(CC3)OCCO4)CC2)c(Cl)c1
InChIInChI=1S/C20H25ClN2O4/c1-13-11-14(2)16(15(21)12-13)22-17(24)19(3-4-19)18(25)23-7-5-20(6-8-23)26-9-10-27-20/h11-12H,3-10H2,1-2H3,(H,22,24)
InChIKeyCIRNZXPULUUCNS-UHFFFAOYSA-N
MW392.88 g/mol
LogP3.04
Rot. Bonds3

About N-(2-chloro-4,6-dimethylphenyl)-1-(1,4-dioxa-8-azaspiro[4.5]decane-8-carbonyl)cyclopropane-1-carboxamide

N-(2-chloro-4,6-dimethylphenyl)-1-(1,4-dioxa-8-azaspiro[4.5]decane-8-carbonyl)cyclopropane-1-carboxamide (PubChem CID 108978529) has the molecular formula C20H25ClN2O4 and a molecular weight of 392.88 g/mol. Its IUPAC name is N-(2-chloro-4,6-dimethylphenyl)-1-(1,4-dioxa-8-azaspiro[4.5]decane-8-carbonyl)cyclopropane-1-carboxamide.

Molecular Properties

Compound NameN-(2-chloro-4,6-dimethylphenyl)-1-(1,4-dioxa-8-azaspiro[4.5]decane-8-carbonyl)cyclopropane-1-carboxamide
PubChem CID108978529
Molecular FormulaC20H25ClN2O4
Molecular Weight392.88 g/mol
Exact Mass392.15
IUPAC NameN-(2-chloro-4,6-dimethylphenyl)-1-(1,4-dioxa-8-azaspiro[4.5]decane-8-carbonyl)cyclopropane-1-carboxamide
SMILESCc1cc(C)c(NC(=O)C2(C(=O)N3CCC4(CC3)OCCO4)CC2)c(Cl)c1
InChIInChI=1S/C20H25ClN2O4/c1-13-11-14(2)16(15(21)12-13)22-17(24)19(3-4-19)18(25)23-7-5-20(6-8-23)26-9-10-27-20/h11-12H,3-10H2,1-2H3,(H,22,24)
InChIKeyCIRNZXPULUUCNS-UHFFFAOYSA-N
XLogP3.04
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.88
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

N-(2-chloro-4,6-dimethylphenyl)-1-(morpholine-4-carbonyl)cyclopropane-1-carboxamide
CID 108973141
N-(2-chloro-4,6-dimethylphenyl)-1-(3,4-dihydro-1H-isoquinoline-2-carbonyl)cyclopropane-1-carboxamide
CID 108977280
1-(1,4-dioxa-8-azaspiro[4.5]decane-8-carbonyl)-N-(5-methyl-1,2-oxazol-3-yl)cyclopropane-1-carboxamide
CID 108978574
1-(1,4-dioxa-8-azaspiro[4.5]decane-8-carbonyl)-N-(2-methoxy-5-methylphenyl)cyclopropane-1-carboxamide
CID 108978537
ethyl 4-[1-[(2,4,6-trimethylphenyl)carbamoyl]cyclopropanecarbonyl]piperazine-1-carboxylate
CID 108978708
N-(3,5-dimethylphenyl)-1-(morpholine-4-carbonyl)cyclopropane-1-carboxamide
CID 108973117
1-N'-(2-chloro-4,6-dimethylphenyl)-1-N-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide
CID 108982372
1-(1,4-dioxa-8-azaspiro[4.5]decane-8-carbonyl)-N-(2-propan-2-ylphenyl)cyclopropane-1-carboxamide
CID 108978512
N-(2-tert-butylphenyl)-1-(1,4-dioxa-8-azaspiro[4.5]decane-8-carbonyl)cyclopropane-1-carboxamide
CID 108978517
N-(3,5-dichlorophenyl)-1-(morpholine-4-carbonyl)cyclopropane-1-carboxamide
CID 108973199
1-N'-(2-chloro-4,6-dimethylphenyl)-1-N-[4-(dimethylamino)phenyl]cyclopropane-1,1-dicarboxamide
CID 108982874
1-N'-(2-chloro-4,6-dimethylphenyl)-1-N-(3-chloro-4-fluorophenyl)cyclopropane-1,1-dicarboxamide
CID 108982828

Frequently Asked Questions

What is the IUPAC name of N-(2-chloro-4,6-dimethylphenyl)-1-(1,4-dioxa-8-azaspiro[4.5]decane-8-carbonyl)cyclopropane-1-carboxamide?
The IUPAC name of N-(2-chloro-4,6-dimethylphenyl)-1-(1,4-dioxa-8-azaspiro[4.5]decane-8-carbonyl)cyclopropane-1-carboxamide (CID 108978529) is N-(2-chloro-4,6-dimethylphenyl)-1-(1,4-dioxa-8-azaspiro[4.5]decane-8-carbonyl)cyclopropane-1-carboxamide.
What is the SMILES notation for N-(2-chloro-4,6-dimethylphenyl)-1-(1,4-dioxa-8-azaspiro[4.5]decane-8-carbonyl)cyclopropane-1-carboxamide?
The canonical SMILES for N-(2-chloro-4,6-dimethylphenyl)-1-(1,4-dioxa-8-azaspiro[4.5]decane-8-carbonyl)cyclopropane-1-carboxamide is Cc1cc(C)c(NC(=O)C2(C(=O)N3CCC4(CC3)OCCO4)CC2)c(Cl)c1.
What is the InChIKey of N-(2-chloro-4,6-dimethylphenyl)-1-(1,4-dioxa-8-azaspiro[4.5]decane-8-carbonyl)cyclopropane-1-carboxamide?
The InChIKey is CIRNZXPULUUCNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25ClN2O4/c1-13-11-14(2)16(15(21)12-13)22-17(24)19(3-4-19)18(25)23-7-5-20(6-8-23)26-9-10-27-20/h11-12H,3-10H2,1-2H3,(H,22,24).
What are the key properties of N-(2-chloro-4,6-dimethylphenyl)-1-(1,4-dioxa-8-azaspiro[4.5]decane-8-carbonyl)cyclopropane-1-carboxamide?
N-(2-chloro-4,6-dimethylphenyl)-1-(1,4-dioxa-8-azaspiro[4.5]decane-8-carbonyl)cyclopropane-1-carboxamide has a molecular weight of 392.88 g/mol, XLogP of 3.04, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-chloro-4,6-dimethylphenyl)-1-(1,4-dioxa-8-azaspiro[4.5]decane-8-carbonyl)cyclopropane-1-carboxamide is sourced from PubChem (CID 108978529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).