N-ethyl-4-methoxy-3-(3-methoxypropoxy)-N-[(4R)-4-(3-phenylphenyl)piperidin-3-yl]benzamide;hydrochloride

C31H39ClN2O4 — CID 161470422

IUPACN-ethyl-4-methoxy-3-(3-methoxypropoxy)-N-[(4R)-4-(3-phenylphenyl)piperidin-3-yl]benzamide;hydrochloride
SMILESCCN(C(=O)c1ccc(OC)c(OCCCOC)c1)C1CNCC[C@@H]1c1cccc(-c2ccccc2)c1.Cl
InChIInChI=1S/C31H38N2O4.ClH/c1-4-33(31(34)26-14-15-29(36-3)30(21-26)37-19-9-18-35-2)28-22-32-17-16-27(28)25-13-8-12-24(20-25)23-10-6-5-7-11-23;/h5-8,10-15,20-21,27-28,32H,4,9,16-19,22H2,1-3H3;1H/t27-,28?;/m1./s1
InChIKeyBJDQVBPCFFDKPX-RTJZFNRYSA-N
MW539.12 g/mol
LogP5.81
Rot. Bonds11

About N-ethyl-4-methoxy-3-(3-methoxypropoxy)-N-[(4R)-4-(3-phenylphenyl)piperidin-3-yl]benzamide;hydrochloride

N-ethyl-4-methoxy-3-(3-methoxypropoxy)-N-[(4R)-4-(3-phenylphenyl)piperidin-3-yl]benzamide;hydrochloride (PubChem CID 161470422) has the molecular formula C31H39ClN2O4 and a molecular weight of 539.12 g/mol. Its IUPAC name is N-ethyl-4-methoxy-3-(3-methoxypropoxy)-N-[(4R)-4-(3-phenylphenyl)piperidin-3-yl]benzamide;hydrochloride.

Molecular Properties

Compound NameN-ethyl-4-methoxy-3-(3-methoxypropoxy)-N-[(4R)-4-(3-phenylphenyl)piperidin-3-yl]benzamide;hydrochloride
PubChem CID161470422
Molecular FormulaC31H39ClN2O4
Molecular Weight539.12 g/mol
Exact Mass538.26
IUPAC NameN-ethyl-4-methoxy-3-(3-methoxypropoxy)-N-[(4R)-4-(3-phenylphenyl)piperidin-3-yl]benzamide;hydrochloride
SMILESCCN(C(=O)c1ccc(OC)c(OCCCOC)c1)C1CNCC[C@@H]1c1cccc(-c2ccccc2)c1.Cl
InChIInChI=1S/C31H38N2O4.ClH/c1-4-33(31(34)26-14-15-29(36-3)30(21-26)37-19-9-18-35-2)28-22-32-17-16-27(28)25-13-8-12-24(20-25)23-10-6-5-7-11-23;/h5-8,10-15,20-21,27-28,32H,4,9,16-19,22H2,1-3H3;1H/t27-,28?;/m1./s1
InChIKeyBJDQVBPCFFDKPX-RTJZFNRYSA-N
XLogP5.81
TPSA60.03 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500539.12
LogP ≤ 55.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

4-methoxy-3-(3-methoxypropoxy)-N-[(4R)-4-(3-phenylphenyl)piperidin-3-yl]-N-propylbenzamide
CID 59223755
4-methoxy-3-(3-methoxypropoxy)-N-(4-phenylpiperidin-3-yl)-N-propan-2-ylbenzamide
CID 70910455
N-[4-(hydroxymethyl)piperidin-3-yl]-4-methoxy-3-(3-methoxypropoxy)-N-propan-2-ylbenzamide
CID 59224139
N-[[(3R,4R)-4-benzylpyrrolidin-3-yl]methyl]-N-cyclobutyl-4-methoxy-3-(3-methoxypropoxy)benzamide;hydrochloride
CID 160780822
N-[[(3R,4R)-4-benzylpyrrolidin-3-yl]methyl]-N-cyclopropyl-4-methoxy-3-(3-methoxypropoxy)benzamide
CID 11561524
N,N-dimethyl-1-pyrrolidin-3-ylmethanamine;ethylbenzene;4-methoxy-3-(3-methoxypropoxy)-N-methyl-N-propan-2-ylbenzamide
CID 143294968
4-methoxy-3-(3-methoxypropoxy)-N-[(3R,5S)-5-[(3-phenylphenoxy)methyl]piperidin-3-yl]-N-propan-2-ylbenzamide;hydrochloride
CID 68662135
4-methoxy-3-(3-methoxypropoxy)-N-propan-2-yl-N-(pyrrolidin-3-ylmethyl)benzamide;N-methyl-1-phenylmethanamine
CID 143248741
N-[[(3S,4S)-4-[benzylsulfonyl(methyl)amino]pyrrolidin-3-yl]methyl]-4-methoxy-3-(3-methoxypropoxy)-N-propan-2-ylbenzamide
CID 59272020
4-methoxy-3-(3-methoxypropoxy)-N-[(3S)-piperidin-3-yl]-N-propan-2-ylbenzamide
CID 24998743
benzyl N-pyrrolidin-3-ylcarbamate;4-methoxy-3-(3-methoxypropoxy)-N-methyl-N-propan-2-ylbenzamide
CID 143248641
N-[[(3S,4S)-4-benzylpyrrolidin-3-yl]methyl]-4-methoxy-3-(3-methoxypropoxy)-N-phenylbenzamide;hydrochloride
CID 71602060

Frequently Asked Questions

What is the IUPAC name of N-ethyl-4-methoxy-3-(3-methoxypropoxy)-N-[(4R)-4-(3-phenylphenyl)piperidin-3-yl]benzamide;hydrochloride?
The IUPAC name of N-ethyl-4-methoxy-3-(3-methoxypropoxy)-N-[(4R)-4-(3-phenylphenyl)piperidin-3-yl]benzamide;hydrochloride (CID 161470422) is N-ethyl-4-methoxy-3-(3-methoxypropoxy)-N-[(4R)-4-(3-phenylphenyl)piperidin-3-yl]benzamide;hydrochloride.
What is the SMILES notation for N-ethyl-4-methoxy-3-(3-methoxypropoxy)-N-[(4R)-4-(3-phenylphenyl)piperidin-3-yl]benzamide;hydrochloride?
The canonical SMILES for N-ethyl-4-methoxy-3-(3-methoxypropoxy)-N-[(4R)-4-(3-phenylphenyl)piperidin-3-yl]benzamide;hydrochloride is CCN(C(=O)c1ccc(OC)c(OCCCOC)c1)C1CNCC[C@@H]1c1cccc(-c2ccccc2)c1.Cl.
What is the InChIKey of N-ethyl-4-methoxy-3-(3-methoxypropoxy)-N-[(4R)-4-(3-phenylphenyl)piperidin-3-yl]benzamide;hydrochloride?
The InChIKey is BJDQVBPCFFDKPX-RTJZFNRYSA-N. The full InChI is InChI=1S/C31H38N2O4.ClH/c1-4-33(31(34)26-14-15-29(36-3)30(21-26)37-19-9-18-35-2)28-22-32-17-16-27(28)25-13-8-12-24(20-25)23-10-6-5-7-11-23;/h5-8,10-15,20-21,27-28,32H,4,9,16-19,22H2,1-3H3;1H/t27-,28?;/m1./s1.
What are the key properties of N-ethyl-4-methoxy-3-(3-methoxypropoxy)-N-[(4R)-4-(3-phenylphenyl)piperidin-3-yl]benzamide;hydrochloride?
N-ethyl-4-methoxy-3-(3-methoxypropoxy)-N-[(4R)-4-(3-phenylphenyl)piperidin-3-yl]benzamide;hydrochloride has a molecular weight of 539.12 g/mol, XLogP of 5.81, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-4-methoxy-3-(3-methoxypropoxy)-N-[(4R)-4-(3-phenylphenyl)piperidin-3-yl]benzamide;hydrochloride is sourced from PubChem (CID 161470422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).