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

C27H34ClN3O3 — CID 1066768

IUPAC2-(4-benzylpiperidin-1-yl)-5-[[(2R)-2-chloropropanoyl]amino]-N-[[(2R)-oxolan-2-yl]methyl]benzamide
SMILESC[C@@H](Cl)C(=O)Nc1ccc(N2CCC(Cc3ccccc3)CC2)c(C(=O)NC[C@H]2CCCO2)c1
InChIInChI=1S/C27H34ClN3O3/c1-19(28)26(32)30-22-9-10-25(24(17-22)27(33)29-18-23-8-5-15-34-23)31-13-11-21(12-14-31)16-20-6-3-2-4-7-20/h2-4,6-7,9-10,17,19,21,23H,5,8,11-16,18H2,1H3,(H,29,33)(H,30,32)/t19-,23-/m1/s1
InChIKeyKJTVNZINUVKONE-AUSIDOKSSA-N
MW484.04 g/mol
LogP4.62
Rot. Bonds8

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

2-(4-benzylpiperidin-1-yl)-5-[[(2R)-2-chloropropanoyl]amino]-N-[[(2R)-oxolan-2-yl]methyl]benzamide (PubChem CID 1066768) has the molecular formula C27H34ClN3O3 and a molecular weight of 484.04 g/mol. Its IUPAC name is 2-(4-benzylpiperidin-1-yl)-5-[[(2R)-2-chloropropanoyl]amino]-N-[[(2R)-oxolan-2-yl]methyl]benzamide.

Molecular Properties

Compound Name2-(4-benzylpiperidin-1-yl)-5-[[(2R)-2-chloropropanoyl]amino]-N-[[(2R)-oxolan-2-yl]methyl]benzamide
PubChem CID1066768
Molecular FormulaC27H34ClN3O3
Molecular Weight484.04 g/mol
Exact Mass483.23
IUPAC Name2-(4-benzylpiperidin-1-yl)-5-[[(2R)-2-chloropropanoyl]amino]-N-[[(2R)-oxolan-2-yl]methyl]benzamide
SMILESC[C@@H](Cl)C(=O)Nc1ccc(N2CCC(Cc3ccccc3)CC2)c(C(=O)NC[C@H]2CCCO2)c1
InChIInChI=1S/C27H34ClN3O3/c1-19(28)26(32)30-22-9-10-25(24(17-22)27(33)29-18-23-8-5-15-34-23)31-13-11-21(12-14-31)16-20-6-3-2-4-7-20/h2-4,6-7,9-10,17,19,21,23H,5,8,11-16,18H2,1H3,(H,29,33)(H,30,32)/t19-,23-/m1/s1
InChIKeyKJTVNZINUVKONE-AUSIDOKSSA-N
XLogP4.62
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.04
LogP ≤ 54.62
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-[[(2S)-2-chloropropanoyl]amino]-2-(4-methylpiperidin-1-yl)-N-[[(2R)-oxolan-2-yl]methyl]benzamide
CID 1066960
2-(4-benzylpiperidin-1-yl)-5-[(2,4-dichlorobenzoyl)amino]-N-[[(2R)-oxolan-2-yl]methyl]benzamide
CID 98420900
2-(4-benzylpiperidin-1-yl)-5-[(3,4-difluorophenyl)carbamoylamino]-N-[[(2S)-oxolan-2-yl]methyl]benzamide
CID 98324653
2-(4-benzylpiperidin-1-yl)-5-[(2-fluorophenyl)carbamoylamino]-N-(oxolan-2-ylmethyl)benzamide
CID 3504793
2-(4-benzylpiperidin-1-yl)-5-[[(2S)-2-chloropropanoyl]amino]-N-(2-phenylethyl)benzamide
CID 92967321
2-(4-benzylpiperidin-1-yl)-5-[[(2R)-2-chloropropanoyl]amino]-N-(2-phenylethyl)benzamide
CID 92967322
2-(4-benzylpiperidin-1-yl)-5-[(3-methoxybenzoyl)amino]-N-(oxolan-2-ylmethyl)benzamide
CID 3961147
2-(4-benzylpiperidin-1-yl)-5-[(4-butylbenzoyl)amino]-N-(oxolan-2-ylmethyl)benzamide
CID 4589733
2-(4-benzylpiperidin-1-yl)-5-(naphthalen-1-ylcarbamoylamino)-N-[[(2R)-oxolan-2-yl]methyl]benzamide
CID 98324626
2-(4-benzylpiperidin-1-yl)-5-[(3-cyanophenyl)carbamoylamino]-N-[[(2S)-oxolan-2-yl]methyl]benzamide
CID 98425742
5-(1-adamantylcarbamoylamino)-2-(4-benzylpiperidin-1-yl)-N-[[(2R)-oxolan-2-yl]methyl]benzamide
CID 98324628
2-(4-benzylpiperidin-1-yl)-N-(oxolan-2-ylmethyl)-5-[[3-(trifluoromethyl)benzoyl]amino]benzamide
CID 5199983

Frequently Asked Questions

What is the IUPAC name of 2-(4-benzylpiperidin-1-yl)-5-[[(2R)-2-chloropropanoyl]amino]-N-[[(2R)-oxolan-2-yl]methyl]benzamide?
The IUPAC name of 2-(4-benzylpiperidin-1-yl)-5-[[(2R)-2-chloropropanoyl]amino]-N-[[(2R)-oxolan-2-yl]methyl]benzamide (CID 1066768) is 2-(4-benzylpiperidin-1-yl)-5-[[(2R)-2-chloropropanoyl]amino]-N-[[(2R)-oxolan-2-yl]methyl]benzamide.
What is the SMILES notation for 2-(4-benzylpiperidin-1-yl)-5-[[(2R)-2-chloropropanoyl]amino]-N-[[(2R)-oxolan-2-yl]methyl]benzamide?
The canonical SMILES for 2-(4-benzylpiperidin-1-yl)-5-[[(2R)-2-chloropropanoyl]amino]-N-[[(2R)-oxolan-2-yl]methyl]benzamide is C[C@@H](Cl)C(=O)Nc1ccc(N2CCC(Cc3ccccc3)CC2)c(C(=O)NC[C@H]2CCCO2)c1.
What is the InChIKey of 2-(4-benzylpiperidin-1-yl)-5-[[(2R)-2-chloropropanoyl]amino]-N-[[(2R)-oxolan-2-yl]methyl]benzamide?
The InChIKey is KJTVNZINUVKONE-AUSIDOKSSA-N. The full InChI is InChI=1S/C27H34ClN3O3/c1-19(28)26(32)30-22-9-10-25(24(17-22)27(33)29-18-23-8-5-15-34-23)31-13-11-21(12-14-31)16-20-6-3-2-4-7-20/h2-4,6-7,9-10,17,19,21,23H,5,8,11-16,18H2,1H3,(H,29,33)(H,30,32)/t19-,23-/m1/s1.
What are the key properties of 2-(4-benzylpiperidin-1-yl)-5-[[(2R)-2-chloropropanoyl]amino]-N-[[(2R)-oxolan-2-yl]methyl]benzamide?
2-(4-benzylpiperidin-1-yl)-5-[[(2R)-2-chloropropanoyl]amino]-N-[[(2R)-oxolan-2-yl]methyl]benzamide has a molecular weight of 484.04 g/mol, XLogP of 4.62, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-benzylpiperidin-1-yl)-5-[[(2R)-2-chloropropanoyl]amino]-N-[[(2R)-oxolan-2-yl]methyl]benzamide is sourced from PubChem (CID 1066768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).