5-(2,2-dimethylpropanoylamino)-2-(4-methylpiperidin-1-yl)-N-(oxolan-2-ylmethyl)benzamide

C23H35N3O3 — CID 3970023

IUPAC5-(2,2-dimethylpropanoylamino)-2-(4-methylpiperidin-1-yl)-N-(oxolan-2-ylmethyl)benzamide
SMILESCC1CCN(c2ccc(NC(=O)C(C)(C)C)cc2C(=O)NCC2CCCO2)CC1
InChIInChI=1S/C23H35N3O3/c1-16-9-11-26(12-10-16)20-8-7-17(25-22(28)23(2,3)4)14-19(20)21(27)24-15-18-6-5-13-29-18/h7-8,14,16,18H,5-6,9-13,15H2,1-4H3,(H,24,27)(H,25,28)
InChIKeyHBDVPVIOTFEJES-UHFFFAOYSA-N
MW401.55 g/mol
LogP3.82
Rot. Bonds5

About 5-(2,2-dimethylpropanoylamino)-2-(4-methylpiperidin-1-yl)-N-(oxolan-2-ylmethyl)benzamide

5-(2,2-dimethylpropanoylamino)-2-(4-methylpiperidin-1-yl)-N-(oxolan-2-ylmethyl)benzamide (PubChem CID 3970023) has the molecular formula C23H35N3O3 and a molecular weight of 401.55 g/mol. Its IUPAC name is 5-(2,2-dimethylpropanoylamino)-2-(4-methylpiperidin-1-yl)-N-(oxolan-2-ylmethyl)benzamide.

Molecular Properties

Compound Name5-(2,2-dimethylpropanoylamino)-2-(4-methylpiperidin-1-yl)-N-(oxolan-2-ylmethyl)benzamide
PubChem CID3970023
Molecular FormulaC23H35N3O3
Molecular Weight401.55 g/mol
Exact Mass401.27
IUPAC Name5-(2,2-dimethylpropanoylamino)-2-(4-methylpiperidin-1-yl)-N-(oxolan-2-ylmethyl)benzamide
SMILESCC1CCN(c2ccc(NC(=O)C(C)(C)C)cc2C(=O)NCC2CCCO2)CC1
InChIInChI=1S/C23H35N3O3/c1-16-9-11-26(12-10-16)20-8-7-17(25-22(28)23(2,3)4)14-19(20)21(27)24-15-18-6-5-13-29-18/h7-8,14,16,18H,5-6,9-13,15H2,1-4H3,(H,24,27)(H,25,28)
InChIKeyHBDVPVIOTFEJES-UHFFFAOYSA-N
XLogP3.82
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.55
LogP ≤ 53.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

5-(3-cyclopentylpropanoylamino)-2-(4-methylpiperidin-1-yl)-N-(oxolan-2-ylmethyl)benzamide
CID 3889047
5-[[(2S)-2-chloropropanoyl]amino]-2-(4-methylpiperidin-1-yl)-N-[[(2R)-oxolan-2-yl]methyl]benzamide
CID 1066960
5-[(2-methylbenzoyl)amino]-2-(4-methylpiperidin-1-yl)-N-(oxolan-2-ylmethyl)benzamide
CID 3283955
5-[(4-fluorobenzoyl)amino]-2-(4-methylpiperidin-1-yl)-N-(oxolan-2-ylmethyl)benzamide
CID 42757268
5-[(3-fluorobenzoyl)amino]-2-(4-methylpiperidin-1-yl)-N-(oxolan-2-ylmethyl)benzamide
CID 42757273
5-(4-chlorobutanoylamino)-2-(4-methylpiperidin-1-yl)-N-[[(2S)-oxolan-2-yl]methyl]benzamide
CID 7214956
5-[(2-methylphenyl)carbamoylamino]-2-(4-methylpiperidin-1-yl)-N-(oxolan-2-ylmethyl)benzamide
CID 42662041
5-[(4-ethoxyphenyl)carbamoylamino]-2-(4-methylpiperidin-1-yl)-N-[[(2S)-oxolan-2-yl]methyl]benzamide
CID 93099870
5-(3,3-dimethylbutanoylamino)-N-(oxolan-2-ylmethyl)-2-pyrrolidin-1-ylbenzamide
CID 5011240
5-(cyclopropanecarbonylamino)-N-[[(2S)-oxolan-2-yl]methyl]-2-piperidin-1-ylbenzamide
CID 1055088
5-(cyclopropanecarbonylamino)-N-[[(2R)-oxolan-2-yl]methyl]-2-piperidin-1-ylbenzamide
CID 1055087
5-(butanoylamino)-N-(oxolan-2-ylmethyl)-2-piperidin-1-ylbenzamide
CID 5152082

Frequently Asked Questions

What is the IUPAC name of 5-(2,2-dimethylpropanoylamino)-2-(4-methylpiperidin-1-yl)-N-(oxolan-2-ylmethyl)benzamide?
The IUPAC name of 5-(2,2-dimethylpropanoylamino)-2-(4-methylpiperidin-1-yl)-N-(oxolan-2-ylmethyl)benzamide (CID 3970023) is 5-(2,2-dimethylpropanoylamino)-2-(4-methylpiperidin-1-yl)-N-(oxolan-2-ylmethyl)benzamide.
What is the SMILES notation for 5-(2,2-dimethylpropanoylamino)-2-(4-methylpiperidin-1-yl)-N-(oxolan-2-ylmethyl)benzamide?
The canonical SMILES for 5-(2,2-dimethylpropanoylamino)-2-(4-methylpiperidin-1-yl)-N-(oxolan-2-ylmethyl)benzamide is CC1CCN(c2ccc(NC(=O)C(C)(C)C)cc2C(=O)NCC2CCCO2)CC1.
What is the InChIKey of 5-(2,2-dimethylpropanoylamino)-2-(4-methylpiperidin-1-yl)-N-(oxolan-2-ylmethyl)benzamide?
The InChIKey is HBDVPVIOTFEJES-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H35N3O3/c1-16-9-11-26(12-10-16)20-8-7-17(25-22(28)23(2,3)4)14-19(20)21(27)24-15-18-6-5-13-29-18/h7-8,14,16,18H,5-6,9-13,15H2,1-4H3,(H,24,27)(H,25,28).
What are the key properties of 5-(2,2-dimethylpropanoylamino)-2-(4-methylpiperidin-1-yl)-N-(oxolan-2-ylmethyl)benzamide?
5-(2,2-dimethylpropanoylamino)-2-(4-methylpiperidin-1-yl)-N-(oxolan-2-ylmethyl)benzamide has a molecular weight of 401.55 g/mol, XLogP of 3.82, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2,2-dimethylpropanoylamino)-2-(4-methylpiperidin-1-yl)-N-(oxolan-2-ylmethyl)benzamide is sourced from PubChem (CID 3970023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).