N-(1,3-benzodioxol-5-ylmethyl)-N-[(1R,2R,3S)-2,3-dimethylcyclohexyl]-2-oxo-2-(1,3,5-trimethylpyrazol-4-yl)acetamide

C24H31N3O4 — CID 98786905

IUPACN-(1,3-benzodioxol-5-ylmethyl)-N-[(1R,2R,3S)-2,3-dimethylcyclohexyl]-2-oxo-2-(1,3,5-trimethylpyrazol-4-yl)acetamide
SMILESCc1nn(C)c(C)c1C(=O)C(=O)N(Cc1ccc2c(c1)OCO2)[C@@H]1CCC[C@H](C)[C@H]1C
InChIInChI=1S/C24H31N3O4/c1-14-7-6-8-19(15(14)2)27(12-18-9-10-20-21(11-18)31-13-30-20)24(29)23(28)22-16(3)25-26(5)17(22)4/h9-11,14-15,19H,6-8,12-13H2,1-5H3/t14-,15+,19+/m0/s1
InChIKeyOIEOGNFCVSHFHM-QMTMVMCOSA-N
MW425.53 g/mol
LogP3.80
Rot. Bonds5

About N-(1,3-benzodioxol-5-ylmethyl)-N-[(1R,2R,3S)-2,3-dimethylcyclohexyl]-2-oxo-2-(1,3,5-trimethylpyrazol-4-yl)acetamide

N-(1,3-benzodioxol-5-ylmethyl)-N-[(1R,2R,3S)-2,3-dimethylcyclohexyl]-2-oxo-2-(1,3,5-trimethylpyrazol-4-yl)acetamide (PubChem CID 98786905) has the molecular formula C24H31N3O4 and a molecular weight of 425.53 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-N-[(1R,2R,3S)-2,3-dimethylcyclohexyl]-2-oxo-2-(1,3,5-trimethylpyrazol-4-yl)acetamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-ylmethyl)-N-[(1R,2R,3S)-2,3-dimethylcyclohexyl]-2-oxo-2-(1,3,5-trimethylpyrazol-4-yl)acetamide
PubChem CID98786905
Molecular FormulaC24H31N3O4
Molecular Weight425.53 g/mol
Exact Mass425.23
IUPAC NameN-(1,3-benzodioxol-5-ylmethyl)-N-[(1R,2R,3S)-2,3-dimethylcyclohexyl]-2-oxo-2-(1,3,5-trimethylpyrazol-4-yl)acetamide
SMILESCc1nn(C)c(C)c1C(=O)C(=O)N(Cc1ccc2c(c1)OCO2)[C@@H]1CCC[C@H](C)[C@H]1C
InChIInChI=1S/C24H31N3O4/c1-14-7-6-8-19(15(14)2)27(12-18-9-10-20-21(11-18)31-13-30-20)24(29)23(28)22-16(3)25-26(5)17(22)4/h9-11,14-15,19H,6-8,12-13H2,1-5H3/t14-,15+,19+/m0/s1
InChIKeyOIEOGNFCVSHFHM-QMTMVMCOSA-N
XLogP3.80
TPSA73.66 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.53
LogP ≤ 53.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-(1,3-benzodioxol-5-ylmethyl)-1-[(1S,2S,3R)-2,3-dimethylcyclohexyl]-3-(2,2,2-trifluoroethyl)urea
CID 124853194
1-(1,3-benzodioxol-5-ylmethyl)-1-[(1R,2R,3R)-2,3-dimethylcyclohexyl]-3-(2,2,2-trifluoroethyl)urea
CID 95762529
N-(1,3-benzodioxol-5-ylmethyl)-N-(2,3-dimethylcyclohexyl)-2-(3,4,5-trimethoxyphenyl)acetamide
CID 55437900
N-(1,3-benzodioxol-5-ylmethyl)-2-(4-cyclopropyl-4-methyl-2,5-dioxoimidazolidin-1-yl)-N-(2,3-dimethylcyclohexyl)acetamide
CID 55733513
N-(1,3-benzodioxol-5-ylmethyl)-N-[(1S,2S,3R)-2,3-dimethylcyclohexyl]-1-(thiophene-2-carbonyl)piperidine-4-carboxamide
CID 124736449
N-(1,3-benzodioxol-5-ylmethyl)-N-cyclopentyl-1,3-dimethyl-6-propan-2-ylpyrazolo[5,4-b]pyridine-4-carboxamide
CID 25468173
N-(1,3-benzodioxol-5-ylmethyl)-2-(3,5-dimethyl-1-phenylpyrazol-4-yl)-N-ethyl-2-oxoacetamide
CID 55446485
N-(1,3-benzodioxol-5-ylmethyl)-N-cyclopropylcyclobutanecarboxamide
CID 42723770
(E)-N-(1,3-benzodioxol-5-ylmethyl)-N-cyclopentyl-3-(1-methylpyrazol-4-yl)prop-2-enamide
CID 18192635
N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-1,3,5-trimethylpyrazole-4-carboxamide
CID 146123063
N-(1,3-benzodioxol-5-yl)-1,3,5-trimethylpyrazole-4-carboxamide
CID 17439489
N-(1,3-benzodioxol-5-ylmethyl)-N-cyclopropyl-2,2-dimethylpropanamide
CID 42724635

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-N-[(1R,2R,3S)-2,3-dimethylcyclohexyl]-2-oxo-2-(1,3,5-trimethylpyrazol-4-yl)acetamide?
The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-N-[(1R,2R,3S)-2,3-dimethylcyclohexyl]-2-oxo-2-(1,3,5-trimethylpyrazol-4-yl)acetamide (CID 98786905) is N-(1,3-benzodioxol-5-ylmethyl)-N-[(1R,2R,3S)-2,3-dimethylcyclohexyl]-2-oxo-2-(1,3,5-trimethylpyrazol-4-yl)acetamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-N-[(1R,2R,3S)-2,3-dimethylcyclohexyl]-2-oxo-2-(1,3,5-trimethylpyrazol-4-yl)acetamide?
The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-N-[(1R,2R,3S)-2,3-dimethylcyclohexyl]-2-oxo-2-(1,3,5-trimethylpyrazol-4-yl)acetamide is Cc1nn(C)c(C)c1C(=O)C(=O)N(Cc1ccc2c(c1)OCO2)[C@@H]1CCC[C@H](C)[C@H]1C.
What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-N-[(1R,2R,3S)-2,3-dimethylcyclohexyl]-2-oxo-2-(1,3,5-trimethylpyrazol-4-yl)acetamide?
The InChIKey is OIEOGNFCVSHFHM-QMTMVMCOSA-N. The full InChI is InChI=1S/C24H31N3O4/c1-14-7-6-8-19(15(14)2)27(12-18-9-10-20-21(11-18)31-13-30-20)24(29)23(28)22-16(3)25-26(5)17(22)4/h9-11,14-15,19H,6-8,12-13H2,1-5H3/t14-,15+,19+/m0/s1.
What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-N-[(1R,2R,3S)-2,3-dimethylcyclohexyl]-2-oxo-2-(1,3,5-trimethylpyrazol-4-yl)acetamide?
N-(1,3-benzodioxol-5-ylmethyl)-N-[(1R,2R,3S)-2,3-dimethylcyclohexyl]-2-oxo-2-(1,3,5-trimethylpyrazol-4-yl)acetamide has a molecular weight of 425.53 g/mol, XLogP of 3.80, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-ylmethyl)-N-[(1R,2R,3S)-2,3-dimethylcyclohexyl]-2-oxo-2-(1,3,5-trimethylpyrazol-4-yl)acetamide is sourced from PubChem (CID 98786905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).