[3-[2-[(1-benzylpiperidin-4-yl)amino]-2-oxoethyl]phenyl] N-(2-methylphenyl)carbamate;hydrochloride

C28H32ClN3O3 — CID 50907676

IUPAC[3-[2-[(1-benzylpiperidin-4-yl)amino]-2-oxoethyl]phenyl] N-(2-methylphenyl)carbamate;hydrochloride
SMILESCc1ccccc1NC(=O)Oc1cccc(CC(=O)NC2CCN(Cc3ccccc3)CC2)c1.Cl
InChIInChI=1S/C28H31N3O3.ClH/c1-21-8-5-6-13-26(21)30-28(33)34-25-12-7-11-23(18-25)19-27(32)29-24-14-16-31(17-15-24)20-22-9-3-2-4-10-22;/h2-13,18,24H,14-17,19-20H2,1H3,(H,29,32)(H,30,33);1H
InChIKeyBBHJOGKRXDHTEM-UHFFFAOYSA-N
MW494.04 g/mol
LogP5.35
Rot. Bonds7

About [3-[2-[(1-benzylpiperidin-4-yl)amino]-2-oxoethyl]phenyl] N-(2-methylphenyl)carbamate;hydrochloride

[3-[2-[(1-benzylpiperidin-4-yl)amino]-2-oxoethyl]phenyl] N-(2-methylphenyl)carbamate;hydrochloride (PubChem CID 50907676) has the molecular formula C28H32ClN3O3 and a molecular weight of 494.04 g/mol. Its IUPAC name is [3-[2-[(1-benzylpiperidin-4-yl)amino]-2-oxoethyl]phenyl] N-(2-methylphenyl)carbamate;hydrochloride.

Molecular Properties

Compound Name[3-[2-[(1-benzylpiperidin-4-yl)amino]-2-oxoethyl]phenyl] N-(2-methylphenyl)carbamate;hydrochloride
PubChem CID50907676
Molecular FormulaC28H32ClN3O3
Molecular Weight494.04 g/mol
Exact Mass493.21
IUPAC Name[3-[2-[(1-benzylpiperidin-4-yl)amino]-2-oxoethyl]phenyl] N-(2-methylphenyl)carbamate;hydrochloride
SMILESCc1ccccc1NC(=O)Oc1cccc(CC(=O)NC2CCN(Cc3ccccc3)CC2)c1.Cl
InChIInChI=1S/C28H31N3O3.ClH/c1-21-8-5-6-13-26(21)30-28(33)34-25-12-7-11-23(18-25)19-27(32)29-24-14-16-31(17-15-24)20-22-9-3-2-4-10-22;/h2-13,18,24H,14-17,19-20H2,1H3,(H,29,32)(H,30,33);1H
InChIKeyBBHJOGKRXDHTEM-UHFFFAOYSA-N
XLogP5.35
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.04
LogP ≤ 55.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-(1-benzylpiperidin-4-yl)-2-(3-methylphenyl)acetamide
CID 6465155
1-(1-benzylpiperidin-4-yl)-3-(2-methylphenyl)-1-[(3-phenoxyphenyl)methyl]urea
CID 42703394
[4-[2-[(1-benzylpiperidin-4-yl)amino]-2-oxoethyl]phenyl] N-propan-2-ylcarbamate
CID 50906633
N-(1-benzylpiperidin-4-yl)-2-[3-(hydroxymethyl)phenoxy]propanamide
CID 136517640
N-(1-benzylpiperidin-4-yl)-2-(2-methylphenyl)sulfanylacetamide
CID 26691346
N-(1-benzylpiperidin-4-yl)-2-methoxyacetamide
CID 836236
N-[1-[(3-methoxyphenyl)methyl]piperidin-4-yl]-3-phenoxypropanamide
CID 51123832
N-[1-[(3-methylphenyl)methyl]piperidin-4-yl]-2-[(2-phenoxyacetyl)amino]acetamide
CID 55735415
N-(1-benzylpiperidin-4-yl)-2-(2,4,6-trimethylphenyl)sulfanylacetamide
CID 8682410
2-phenyl-N-[1-[[3-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]acetamide
CID 10948807
1-[(3R)-1-benzylpyrrolidin-3-yl]-3-(2-methylphenyl)thiourea
CID 8657958
N-(1-benzylpiperidin-4-yl)-3-(3-fluorophenoxy)propanamide
CID 51113416

Frequently Asked Questions

What is the IUPAC name of [3-[2-[(1-benzylpiperidin-4-yl)amino]-2-oxoethyl]phenyl] N-(2-methylphenyl)carbamate;hydrochloride?
The IUPAC name of [3-[2-[(1-benzylpiperidin-4-yl)amino]-2-oxoethyl]phenyl] N-(2-methylphenyl)carbamate;hydrochloride (CID 50907676) is [3-[2-[(1-benzylpiperidin-4-yl)amino]-2-oxoethyl]phenyl] N-(2-methylphenyl)carbamate;hydrochloride.
What is the SMILES notation for [3-[2-[(1-benzylpiperidin-4-yl)amino]-2-oxoethyl]phenyl] N-(2-methylphenyl)carbamate;hydrochloride?
The canonical SMILES for [3-[2-[(1-benzylpiperidin-4-yl)amino]-2-oxoethyl]phenyl] N-(2-methylphenyl)carbamate;hydrochloride is Cc1ccccc1NC(=O)Oc1cccc(CC(=O)NC2CCN(Cc3ccccc3)CC2)c1.Cl.
What is the InChIKey of [3-[2-[(1-benzylpiperidin-4-yl)amino]-2-oxoethyl]phenyl] N-(2-methylphenyl)carbamate;hydrochloride?
The InChIKey is BBHJOGKRXDHTEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31N3O3.ClH/c1-21-8-5-6-13-26(21)30-28(33)34-25-12-7-11-23(18-25)19-27(32)29-24-14-16-31(17-15-24)20-22-9-3-2-4-10-22;/h2-13,18,24H,14-17,19-20H2,1H3,(H,29,32)(H,30,33);1H.
What are the key properties of [3-[2-[(1-benzylpiperidin-4-yl)amino]-2-oxoethyl]phenyl] N-(2-methylphenyl)carbamate;hydrochloride?
[3-[2-[(1-benzylpiperidin-4-yl)amino]-2-oxoethyl]phenyl] N-(2-methylphenyl)carbamate;hydrochloride has a molecular weight of 494.04 g/mol, XLogP of 5.35, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[2-[(1-benzylpiperidin-4-yl)amino]-2-oxoethyl]phenyl] N-(2-methylphenyl)carbamate;hydrochloride is sourced from PubChem (CID 50907676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).