but-2-enedioic acid;4-methyl-N-(1-methyl-1-azaspiro[4.5]decan-4-yl)benzamide

C22H30N2O5 — CID 70447594

IUPACbut-2-enedioic acid;4-methyl-N-(1-methyl-1-azaspiro[4.5]decan-4-yl)benzamide
SMILESCc1ccc(C(=O)NC2CCN(C)C23CCCCC3)cc1.O=C(O)C=CC(=O)O
InChIInChI=1S/C18H26N2O.C4H4O4/c1-14-6-8-15(9-7-14)17(21)19-16-10-13-20(2)18(16)11-4-3-5-12-18;5-3(6)1-2-4(7)8/h6-9,16H,3-5,10-13H2,1-2H3,(H,19,21);1-2H,(H,5,6)(H,7,8)
InChIKeyCCDDMPKZGQRPDC-UHFFFAOYSA-N
MW402.49 g/mol
LogP2.84
Rot. Bonds4

About but-2-enedioic acid;4-methyl-N-(1-methyl-1-azaspiro[4.5]decan-4-yl)benzamide

but-2-enedioic acid;4-methyl-N-(1-methyl-1-azaspiro[4.5]decan-4-yl)benzamide (PubChem CID 70447594) has the molecular formula C22H30N2O5 and a molecular weight of 402.49 g/mol. Its IUPAC name is but-2-enedioic acid;4-methyl-N-(1-methyl-1-azaspiro[4.5]decan-4-yl)benzamide.

Molecular Properties

Compound Namebut-2-enedioic acid;4-methyl-N-(1-methyl-1-azaspiro[4.5]decan-4-yl)benzamide
PubChem CID70447594
Molecular FormulaC22H30N2O5
Molecular Weight402.49 g/mol
Exact Mass402.22
IUPAC Namebut-2-enedioic acid;4-methyl-N-(1-methyl-1-azaspiro[4.5]decan-4-yl)benzamide
SMILESCc1ccc(C(=O)NC2CCN(C)C23CCCCC3)cc1.O=C(O)C=CC(=O)O
InChIInChI=1S/C18H26N2O.C4H4O4/c1-14-6-8-15(9-7-14)17(21)19-16-10-13-20(2)18(16)11-4-3-5-12-18;5-3(6)1-2-4(7)8/h6-9,16H,3-5,10-13H2,1-2H3,(H,19,21);1-2H,(H,5,6)(H,7,8)
InChIKeyCCDDMPKZGQRPDC-UHFFFAOYSA-N
XLogP2.84
TPSA106.94 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.49
LogP ≤ 52.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-methyl-N-(1-methyl-1-azaspiro[4.5]decan-4-yl)benzamide
CID 13282862
(E)-but-2-enedioic acid;bis(4-methoxy-N-(1-methyl-1-azaspiro[4.5]decan-4-yl)benzamide)
CID 131713379
N-(1-methyl-1-azaspiro[4.5]decan-4-yl)benzamide
CID 13282861
3,4-dichloro-2-methyl-N-(1-methyl-1-azaspiro[4.5]decan-4-yl)benzamide
CID 70450274
N-(1-methyl-1,9-diazaspiro[4.5]decan-4-yl)pyridine-3-carboxamide
CID 167754428
N-cyclooctyl-4-methylbenzamide
CID 3995245
3-[4-[(2,2-dimethylcyclopentyl)carbamoyl]phenyl]prop-2-enoic acid
CID 79870096
N-cyclobutyl-4-methylbenzamide
CID 23530676
N-(1-azaspiro[5.5]undecan-4-yl)-4-methylbenzamide
CID 43595670
N-cyclohexyl-5-methylcyclodeca-1,3,5,7,9-pentaene-1-carboxamide
CID 171081015
N-(1-iodopiperidin-4-yl)-4-methylbenzamide
CID 148698295
4-methyl-N-[(1R,5S)-9-methyl-9-azabicyclo[3.3.1]nonan-3-yl]benzamide
CID 139083931

Frequently Asked Questions

What is the IUPAC name of but-2-enedioic acid;4-methyl-N-(1-methyl-1-azaspiro[4.5]decan-4-yl)benzamide?
The IUPAC name of but-2-enedioic acid;4-methyl-N-(1-methyl-1-azaspiro[4.5]decan-4-yl)benzamide (CID 70447594) is but-2-enedioic acid;4-methyl-N-(1-methyl-1-azaspiro[4.5]decan-4-yl)benzamide.
What is the SMILES notation for but-2-enedioic acid;4-methyl-N-(1-methyl-1-azaspiro[4.5]decan-4-yl)benzamide?
The canonical SMILES for but-2-enedioic acid;4-methyl-N-(1-methyl-1-azaspiro[4.5]decan-4-yl)benzamide is Cc1ccc(C(=O)NC2CCN(C)C23CCCCC3)cc1.O=C(O)C=CC(=O)O.
What is the InChIKey of but-2-enedioic acid;4-methyl-N-(1-methyl-1-azaspiro[4.5]decan-4-yl)benzamide?
The InChIKey is CCDDMPKZGQRPDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N2O.C4H4O4/c1-14-6-8-15(9-7-14)17(21)19-16-10-13-20(2)18(16)11-4-3-5-12-18;5-3(6)1-2-4(7)8/h6-9,16H,3-5,10-13H2,1-2H3,(H,19,21);1-2H,(H,5,6)(H,7,8).
What are the key properties of but-2-enedioic acid;4-methyl-N-(1-methyl-1-azaspiro[4.5]decan-4-yl)benzamide?
but-2-enedioic acid;4-methyl-N-(1-methyl-1-azaspiro[4.5]decan-4-yl)benzamide has a molecular weight of 402.49 g/mol, XLogP of 2.84, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for but-2-enedioic acid;4-methyl-N-(1-methyl-1-azaspiro[4.5]decan-4-yl)benzamide is sourced from PubChem (CID 70447594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).