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

C35H38N4O3 — CID 98324626

IUPAC2-(4-benzylpiperidin-1-yl)-5-(naphthalen-1-ylcarbamoylamino)-N-[[(2R)-oxolan-2-yl]methyl]benzamide
SMILESO=C(Nc1ccc(N2CCC(Cc3ccccc3)CC2)c(C(=O)NC[C@H]2CCCO2)c1)Nc1cccc2ccccc12
InChIInChI=1S/C35H38N4O3/c40-34(36-24-29-12-7-21-42-29)31-23-28(37-35(41)38-32-14-6-11-27-10-4-5-13-30(27)32)15-16-33(31)39-19-17-26(18-20-39)22-25-8-2-1-3-9-25/h1-6,8-11,13-16,23,26,29H,7,12,17-22,24H2,(H,36,40)(H2,37,38,41)/t29-/m1/s1
InChIKeyXFZZTQNEWKILCL-GDLZYMKVSA-N
MW562.71 g/mol
LogP6.85
Rot. Bonds8

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

2-(4-benzylpiperidin-1-yl)-5-(naphthalen-1-ylcarbamoylamino)-N-[[(2R)-oxolan-2-yl]methyl]benzamide (PubChem CID 98324626) has the molecular formula C35H38N4O3 and a molecular weight of 562.71 g/mol. Its IUPAC name is 2-(4-benzylpiperidin-1-yl)-5-(naphthalen-1-ylcarbamoylamino)-N-[[(2R)-oxolan-2-yl]methyl]benzamide.

Molecular Properties

Compound Name2-(4-benzylpiperidin-1-yl)-5-(naphthalen-1-ylcarbamoylamino)-N-[[(2R)-oxolan-2-yl]methyl]benzamide
PubChem CID98324626
Molecular FormulaC35H38N4O3
Molecular Weight562.71 g/mol
Exact Mass562.29
IUPAC Name2-(4-benzylpiperidin-1-yl)-5-(naphthalen-1-ylcarbamoylamino)-N-[[(2R)-oxolan-2-yl]methyl]benzamide
SMILESO=C(Nc1ccc(N2CCC(Cc3ccccc3)CC2)c(C(=O)NC[C@H]2CCCO2)c1)Nc1cccc2ccccc12
InChIInChI=1S/C35H38N4O3/c40-34(36-24-29-12-7-21-42-29)31-23-28(37-35(41)38-32-14-6-11-27-10-4-5-13-30(27)32)15-16-33(31)39-19-17-26(18-20-39)22-25-8-2-1-3-9-25/h1-6,8-11,13-16,23,26,29H,7,12,17-22,24H2,(H,36,40)(H2,37,38,41)/t29-/m1/s1
InChIKeyXFZZTQNEWKILCL-GDLZYMKVSA-N
XLogP6.85
TPSA82.70 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500562.71
LogP ≤ 56.85
H-Bond Donors ≤ 53
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

2-(4-benzylpiperidin-1-yl)-5-[(2-fluorophenyl)carbamoylamino]-N-(oxolan-2-ylmethyl)benzamide
CID 3504793
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-[(3-cyanophenyl)carbamoylamino]-N-[[(2S)-oxolan-2-yl]methyl]benzamide
CID 98425742
2-(4-benzylpiperidin-1-yl)-5-[[(2R)-2-chloropropanoyl]amino]-N-[[(2R)-oxolan-2-yl]methyl]benzamide
CID 1066768
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
2-(4-benzylpiperidin-1-yl)-5-[(3-methoxybenzoyl)amino]-N-(oxolan-2-ylmethyl)benzamide
CID 3961147
2-(4-benzylpiperidin-1-yl)-5-[(2,4-dichlorobenzoyl)amino]-N-[[(2R)-oxolan-2-yl]methyl]benzamide
CID 98420900
5-[(2-methylphenyl)carbamoylamino]-2-(4-methylpiperidin-1-yl)-N-(oxolan-2-ylmethyl)benzamide
CID 42662041
2-(4-benzylpiperidin-1-yl)-5-[(4-butylbenzoyl)amino]-N-(oxolan-2-ylmethyl)benzamide
CID 4589733
N-[3-(oxolan-2-ylmethylcarbamoyl)-4-pyrrolidin-1-ylphenyl]naphthalene-1-carboxamide
CID 3994766
2-(4-benzylpiperidin-1-yl)-5-[(2-chloro-4-nitrobenzoyl)amino]-N-(oxolan-2-ylmethyl)benzamide
CID 42757263

Frequently Asked Questions

What is the IUPAC name of 2-(4-benzylpiperidin-1-yl)-5-(naphthalen-1-ylcarbamoylamino)-N-[[(2R)-oxolan-2-yl]methyl]benzamide?
The IUPAC name of 2-(4-benzylpiperidin-1-yl)-5-(naphthalen-1-ylcarbamoylamino)-N-[[(2R)-oxolan-2-yl]methyl]benzamide (CID 98324626) is 2-(4-benzylpiperidin-1-yl)-5-(naphthalen-1-ylcarbamoylamino)-N-[[(2R)-oxolan-2-yl]methyl]benzamide.
What is the SMILES notation for 2-(4-benzylpiperidin-1-yl)-5-(naphthalen-1-ylcarbamoylamino)-N-[[(2R)-oxolan-2-yl]methyl]benzamide?
The canonical SMILES for 2-(4-benzylpiperidin-1-yl)-5-(naphthalen-1-ylcarbamoylamino)-N-[[(2R)-oxolan-2-yl]methyl]benzamide is O=C(Nc1ccc(N2CCC(Cc3ccccc3)CC2)c(C(=O)NC[C@H]2CCCO2)c1)Nc1cccc2ccccc12.
What is the InChIKey of 2-(4-benzylpiperidin-1-yl)-5-(naphthalen-1-ylcarbamoylamino)-N-[[(2R)-oxolan-2-yl]methyl]benzamide?
The InChIKey is XFZZTQNEWKILCL-GDLZYMKVSA-N. The full InChI is InChI=1S/C35H38N4O3/c40-34(36-24-29-12-7-21-42-29)31-23-28(37-35(41)38-32-14-6-11-27-10-4-5-13-30(27)32)15-16-33(31)39-19-17-26(18-20-39)22-25-8-2-1-3-9-25/h1-6,8-11,13-16,23,26,29H,7,12,17-22,24H2,(H,36,40)(H2,37,38,41)/t29-/m1/s1.
What are the key properties of 2-(4-benzylpiperidin-1-yl)-5-(naphthalen-1-ylcarbamoylamino)-N-[[(2R)-oxolan-2-yl]methyl]benzamide?
2-(4-benzylpiperidin-1-yl)-5-(naphthalen-1-ylcarbamoylamino)-N-[[(2R)-oxolan-2-yl]methyl]benzamide has a molecular weight of 562.71 g/mol, XLogP of 6.85, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-benzylpiperidin-1-yl)-5-(naphthalen-1-ylcarbamoylamino)-N-[[(2R)-oxolan-2-yl]methyl]benzamide is sourced from PubChem (CID 98324626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).