5-(4-chlorobutanoylamino)-2-(4-methylpiperidin-1-yl)-N-[[(2S)-oxolan-2-yl]methyl]benzamide

C22H32ClN3O3 — CID 7214956

IUPAC5-(4-chlorobutanoylamino)-2-(4-methylpiperidin-1-yl)-N-[[(2S)-oxolan-2-yl]methyl]benzamide
SMILESCC1CCN(c2ccc(NC(=O)CCCCl)cc2C(=O)NC[C@@H]2CCCO2)CC1
InChIInChI=1S/C22H32ClN3O3/c1-16-8-11-26(12-9-16)20-7-6-17(25-21(27)5-2-10-23)14-19(20)22(28)24-15-18-4-3-13-29-18/h6-7,14,16,18H,2-5,8-13,15H2,1H3,(H,24,28)(H,25,27)/t18-/m0/s1
InChIKeyQTWKGDSDLXDHCF-SFHVURJKSA-N
MW421.97 g/mol
LogP3.79
Rot. Bonds8

About 5-(4-chlorobutanoylamino)-2-(4-methylpiperidin-1-yl)-N-[[(2S)-oxolan-2-yl]methyl]benzamide

5-(4-chlorobutanoylamino)-2-(4-methylpiperidin-1-yl)-N-[[(2S)-oxolan-2-yl]methyl]benzamide (PubChem CID 7214956) has the molecular formula C22H32ClN3O3 and a molecular weight of 421.97 g/mol. Its IUPAC name is 5-(4-chlorobutanoylamino)-2-(4-methylpiperidin-1-yl)-N-[[(2S)-oxolan-2-yl]methyl]benzamide.

Molecular Properties

Compound Name5-(4-chlorobutanoylamino)-2-(4-methylpiperidin-1-yl)-N-[[(2S)-oxolan-2-yl]methyl]benzamide
PubChem CID7214956
Molecular FormulaC22H32ClN3O3
Molecular Weight421.97 g/mol
Exact Mass421.21
IUPAC Name5-(4-chlorobutanoylamino)-2-(4-methylpiperidin-1-yl)-N-[[(2S)-oxolan-2-yl]methyl]benzamide
SMILESCC1CCN(c2ccc(NC(=O)CCCCl)cc2C(=O)NC[C@@H]2CCCO2)CC1
InChIInChI=1S/C22H32ClN3O3/c1-16-8-11-26(12-9-16)20-7-6-17(25-21(27)5-2-10-23)14-19(20)22(28)24-15-18-4-3-13-29-18/h6-7,14,16,18H,2-5,8-13,15H2,1H3,(H,24,28)(H,25,27)/t18-/m0/s1
InChIKeyQTWKGDSDLXDHCF-SFHVURJKSA-N
XLogP3.79
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.97
LogP ≤ 53.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', '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-(2,2-dimethylpropanoylamino)-2-(4-methylpiperidin-1-yl)-N-(oxolan-2-ylmethyl)benzamide
CID 3970023
5-(butanoylamino)-N-(oxolan-2-ylmethyl)-2-piperidin-1-ylbenzamide
CID 5152082
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-(4-chlorobutanoylamino)-2-(4-methylpiperidin-1-yl)-N-(2-methylpropyl)benzamide
CID 4297943
5-[(4-ethoxyphenyl)carbamoylamino]-2-(4-methylpiperidin-1-yl)-N-[[(2S)-oxolan-2-yl]methyl]benzamide
CID 93099870
5-[(3-fluorobenzoyl)amino]-2-(4-methylpiperidin-1-yl)-N-(oxolan-2-ylmethyl)benzamide
CID 42757273
5-[(2-methylphenyl)carbamoylamino]-2-(4-methylpiperidin-1-yl)-N-(oxolan-2-ylmethyl)benzamide
CID 42662041
5-(3,3-dimethylbutanoylamino)-N-(oxolan-2-ylmethyl)-2-pyrrolidin-1-ylbenzamide
CID 5011240
5-(cyclopropanecarbonylamino)-N-[[(2R)-oxolan-2-yl]methyl]-2-piperidin-1-ylbenzamide
CID 1055087

Frequently Asked Questions

What is the IUPAC name of 5-(4-chlorobutanoylamino)-2-(4-methylpiperidin-1-yl)-N-[[(2S)-oxolan-2-yl]methyl]benzamide?
The IUPAC name of 5-(4-chlorobutanoylamino)-2-(4-methylpiperidin-1-yl)-N-[[(2S)-oxolan-2-yl]methyl]benzamide (CID 7214956) is 5-(4-chlorobutanoylamino)-2-(4-methylpiperidin-1-yl)-N-[[(2S)-oxolan-2-yl]methyl]benzamide.
What is the SMILES notation for 5-(4-chlorobutanoylamino)-2-(4-methylpiperidin-1-yl)-N-[[(2S)-oxolan-2-yl]methyl]benzamide?
The canonical SMILES for 5-(4-chlorobutanoylamino)-2-(4-methylpiperidin-1-yl)-N-[[(2S)-oxolan-2-yl]methyl]benzamide is CC1CCN(c2ccc(NC(=O)CCCCl)cc2C(=O)NC[C@@H]2CCCO2)CC1.
What is the InChIKey of 5-(4-chlorobutanoylamino)-2-(4-methylpiperidin-1-yl)-N-[[(2S)-oxolan-2-yl]methyl]benzamide?
The InChIKey is QTWKGDSDLXDHCF-SFHVURJKSA-N. The full InChI is InChI=1S/C22H32ClN3O3/c1-16-8-11-26(12-9-16)20-7-6-17(25-21(27)5-2-10-23)14-19(20)22(28)24-15-18-4-3-13-29-18/h6-7,14,16,18H,2-5,8-13,15H2,1H3,(H,24,28)(H,25,27)/t18-/m0/s1.
What are the key properties of 5-(4-chlorobutanoylamino)-2-(4-methylpiperidin-1-yl)-N-[[(2S)-oxolan-2-yl]methyl]benzamide?
5-(4-chlorobutanoylamino)-2-(4-methylpiperidin-1-yl)-N-[[(2S)-oxolan-2-yl]methyl]benzamide has a molecular weight of 421.97 g/mol, XLogP of 3.79, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-chlorobutanoylamino)-2-(4-methylpiperidin-1-yl)-N-[[(2S)-oxolan-2-yl]methyl]benzamide is sourced from PubChem (CID 7214956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).