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

C21H30ClN3O3 — CID 1066960

IUPAC5-[[(2S)-2-chloropropanoyl]amino]-2-(4-methylpiperidin-1-yl)-N-[[(2R)-oxolan-2-yl]methyl]benzamide
SMILESCC1CCN(c2ccc(NC(=O)[C@H](C)Cl)cc2C(=O)NC[C@H]2CCCO2)CC1
InChIInChI=1S/C21H30ClN3O3/c1-14-7-9-25(10-8-14)19-6-5-16(24-20(26)15(2)22)12-18(19)21(27)23-13-17-4-3-11-28-17/h5-6,12,14-15,17H,3-4,7-11,13H2,1-2H3,(H,23,27)(H,24,26)/t15-,17+/m0/s1
InChIKeyBDIQIPIEYFKHGV-DOTOQJQBSA-N
MW407.94 g/mol
LogP3.40
Rot. Bonds6

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

5-[[(2S)-2-chloropropanoyl]amino]-2-(4-methylpiperidin-1-yl)-N-[[(2R)-oxolan-2-yl]methyl]benzamide (PubChem CID 1066960) has the molecular formula C21H30ClN3O3 and a molecular weight of 407.94 g/mol. Its IUPAC name is 5-[[(2S)-2-chloropropanoyl]amino]-2-(4-methylpiperidin-1-yl)-N-[[(2R)-oxolan-2-yl]methyl]benzamide.

Molecular Properties

Compound Name5-[[(2S)-2-chloropropanoyl]amino]-2-(4-methylpiperidin-1-yl)-N-[[(2R)-oxolan-2-yl]methyl]benzamide
PubChem CID1066960
Molecular FormulaC21H30ClN3O3
Molecular Weight407.94 g/mol
Exact Mass407.20
IUPAC Name5-[[(2S)-2-chloropropanoyl]amino]-2-(4-methylpiperidin-1-yl)-N-[[(2R)-oxolan-2-yl]methyl]benzamide
SMILESCC1CCN(c2ccc(NC(=O)[C@H](C)Cl)cc2C(=O)NC[C@H]2CCCO2)CC1
InChIInChI=1S/C21H30ClN3O3/c1-14-7-9-25(10-8-14)19-6-5-16(24-20(26)15(2)22)12-18(19)21(27)23-13-17-4-3-11-28-17/h5-6,12,14-15,17H,3-4,7-11,13H2,1-2H3,(H,23,27)(H,24,26)/t15-,17+/m0/s1
InChIKeyBDIQIPIEYFKHGV-DOTOQJQBSA-N
XLogP3.40
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.94
LogP ≤ 53.40
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

2-(4-benzylpiperidin-1-yl)-5-[[(2R)-2-chloropropanoyl]amino]-N-[[(2R)-oxolan-2-yl]methyl]benzamide
CID 1066768
5-(2,2-dimethylpropanoylamino)-2-(4-methylpiperidin-1-yl)-N-(oxolan-2-ylmethyl)benzamide
CID 3970023
5-(4-chlorobutanoylamino)-2-(4-methylpiperidin-1-yl)-N-[[(2S)-oxolan-2-yl]methyl]benzamide
CID 7214956
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-[(2-methylphenyl)carbamoylamino]-2-(4-methylpiperidin-1-yl)-N-(oxolan-2-ylmethyl)benzamide
CID 42662041
5-[(3-fluorobenzoyl)amino]-2-(4-methylpiperidin-1-yl)-N-(oxolan-2-ylmethyl)benzamide
CID 42757273
5-(3-cyclopentylpropanoylamino)-2-(4-methylpiperidin-1-yl)-N-(oxolan-2-ylmethyl)benzamide
CID 3889047
5-[(4-ethoxyphenyl)carbamoylamino]-2-(4-methylpiperidin-1-yl)-N-[[(2S)-oxolan-2-yl]methyl]benzamide
CID 93099870
N-benzyl-5-[[(2R)-2-chloropropanoyl]amino]-2-(4-methylpiperidin-1-yl)benzamide
CID 1064769
5-(cyclopropanecarbonylamino)-N-[[(2R)-oxolan-2-yl]methyl]-2-piperidin-1-ylbenzamide
CID 1055087
5-(cyclopropanecarbonylamino)-N-[[(2S)-oxolan-2-yl]methyl]-2-piperidin-1-ylbenzamide
CID 1055088

Frequently Asked Questions

What is the IUPAC name of 5-[[(2S)-2-chloropropanoyl]amino]-2-(4-methylpiperidin-1-yl)-N-[[(2R)-oxolan-2-yl]methyl]benzamide?
The IUPAC name of 5-[[(2S)-2-chloropropanoyl]amino]-2-(4-methylpiperidin-1-yl)-N-[[(2R)-oxolan-2-yl]methyl]benzamide (CID 1066960) is 5-[[(2S)-2-chloropropanoyl]amino]-2-(4-methylpiperidin-1-yl)-N-[[(2R)-oxolan-2-yl]methyl]benzamide.
What is the SMILES notation for 5-[[(2S)-2-chloropropanoyl]amino]-2-(4-methylpiperidin-1-yl)-N-[[(2R)-oxolan-2-yl]methyl]benzamide?
The canonical SMILES for 5-[[(2S)-2-chloropropanoyl]amino]-2-(4-methylpiperidin-1-yl)-N-[[(2R)-oxolan-2-yl]methyl]benzamide is CC1CCN(c2ccc(NC(=O)[C@H](C)Cl)cc2C(=O)NC[C@H]2CCCO2)CC1.
What is the InChIKey of 5-[[(2S)-2-chloropropanoyl]amino]-2-(4-methylpiperidin-1-yl)-N-[[(2R)-oxolan-2-yl]methyl]benzamide?
The InChIKey is BDIQIPIEYFKHGV-DOTOQJQBSA-N. The full InChI is InChI=1S/C21H30ClN3O3/c1-14-7-9-25(10-8-14)19-6-5-16(24-20(26)15(2)22)12-18(19)21(27)23-13-17-4-3-11-28-17/h5-6,12,14-15,17H,3-4,7-11,13H2,1-2H3,(H,23,27)(H,24,26)/t15-,17+/m0/s1.
What are the key properties of 5-[[(2S)-2-chloropropanoyl]amino]-2-(4-methylpiperidin-1-yl)-N-[[(2R)-oxolan-2-yl]methyl]benzamide?
5-[[(2S)-2-chloropropanoyl]amino]-2-(4-methylpiperidin-1-yl)-N-[[(2R)-oxolan-2-yl]methyl]benzamide has a molecular weight of 407.94 g/mol, XLogP of 3.40, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[(2S)-2-chloropropanoyl]amino]-2-(4-methylpiperidin-1-yl)-N-[[(2R)-oxolan-2-yl]methyl]benzamide is sourced from PubChem (CID 1066960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).