N-[[(3S,4S)-4-benzylpyrrolidin-3-yl]methyl]-4-methoxy-3-(3-methoxypropoxy)-N-phenylbenzamide;hydrochloride

C30H37ClN2O4 — CID 71602060

IUPACN-[[(3S,4S)-4-benzylpyrrolidin-3-yl]methyl]-4-methoxy-3-(3-methoxypropoxy)-N-phenylbenzamide;hydrochloride
SMILESCOCCCOc1cc(C(=O)N(C[C@@H]2CNC[C@H]2Cc2ccccc2)c2ccccc2)ccc1OC.Cl
InChIInChI=1S/C30H36N2O4.ClH/c1-34-16-9-17-36-29-19-24(14-15-28(29)35-2)30(33)32(27-12-7-4-8-13-27)22-26-21-31-20-25(26)18-23-10-5-3-6-11-23;/h3-8,10-15,19,25-26,31H,9,16-18,20-22H2,1-2H3;1H/t25-,26+;/m1./s1
InChIKeyDCTKERMJIJLMFH-QGLFPKSOSA-N
MW525.09 g/mol
LogP5.26
Rot. Bonds12

About N-[[(3S,4S)-4-benzylpyrrolidin-3-yl]methyl]-4-methoxy-3-(3-methoxypropoxy)-N-phenylbenzamide;hydrochloride

N-[[(3S,4S)-4-benzylpyrrolidin-3-yl]methyl]-4-methoxy-3-(3-methoxypropoxy)-N-phenylbenzamide;hydrochloride (PubChem CID 71602060) has the molecular formula C30H37ClN2O4 and a molecular weight of 525.09 g/mol. Its IUPAC name is N-[[(3S,4S)-4-benzylpyrrolidin-3-yl]methyl]-4-methoxy-3-(3-methoxypropoxy)-N-phenylbenzamide;hydrochloride.

Molecular Properties

Compound NameN-[[(3S,4S)-4-benzylpyrrolidin-3-yl]methyl]-4-methoxy-3-(3-methoxypropoxy)-N-phenylbenzamide;hydrochloride
PubChem CID71602060
Molecular FormulaC30H37ClN2O4
Molecular Weight525.09 g/mol
Exact Mass524.24
IUPAC NameN-[[(3S,4S)-4-benzylpyrrolidin-3-yl]methyl]-4-methoxy-3-(3-methoxypropoxy)-N-phenylbenzamide;hydrochloride
SMILESCOCCCOc1cc(C(=O)N(C[C@@H]2CNC[C@H]2Cc2ccccc2)c2ccccc2)ccc1OC.Cl
InChIInChI=1S/C30H36N2O4.ClH/c1-34-16-9-17-36-29-19-24(14-15-28(29)35-2)30(33)32(27-12-7-4-8-13-27)22-26-21-31-20-25(26)18-23-10-5-3-6-11-23;/h3-8,10-15,19,25-26,31H,9,16-18,20-22H2,1-2H3;1H/t25-,26+;/m1./s1
InChIKeyDCTKERMJIJLMFH-QGLFPKSOSA-N
XLogP5.26
TPSA60.03 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.09
LogP ≤ 55.26
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

N-[[(3S,4S)-4-benzylpyrrolidin-3-yl]methyl]-N-(4-chlorophenyl)-4-methoxy-3-(3-methoxypropoxy)benzamide
CID 71602059
N-[[(3R,4R)-4-benzylpyrrolidin-3-yl]methyl]-N-(4-cyanophenyl)-4-methoxy-3-(3-methoxypropoxy)benzamide
CID 11720448
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-[[(3R,4R)-4-benzylpyrrolidin-3-yl]methyl]-4-methoxy-N-(2-methoxyethyl)-3-(3-methoxypropoxy)benzamide
CID 11698487
N-[[(3S,4R)-4-benzylpyrrolidin-3-yl]methyl]-4-methoxy-3-(3-methoxypropoxy)-N-propan-2-ylbenzamide
CID 91539499
N-[[(3R,4R)-4-benzylpyrrolidin-3-yl]methyl]-4-methoxy-3-(3-methoxypropoxy)-N-(2,2,2-trifluoroethyl)benzamide;hydrochloride
CID 162307557
N-[[(3S,4S)-4-benzylpyrrolidin-3-yl]methyl]-N-[2-[(3,5-dimethoxyphenyl)methoxy]ethyl]-4-methoxy-3-(3-methoxypropoxy)benzamide
CID 59272134
N-[[(3S,4S)-4-benzylpyrrolidin-3-yl]methyl]-4-chloro-N-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]aniline
CID 11555275
4-methoxy-3-(3-methoxypropoxy)-N-[[(3S,4R)-4-[[(2-phenylacetyl)-propan-2-ylamino]methyl]pyrrolidin-3-yl]methyl]-N-propan-2-ylbenzamide
CID 90933749
N-[[(3S,4S)-4-(benzylsulfonylmethyl)pyrrolidin-3-yl]methyl]-4-methoxy-3-(3-methoxypropoxy)-N-propan-2-ylbenzamide
CID 59512250
4-methoxy-3-(3-methoxypropoxy)-N-[[(3S)-4-phenylmethoxypyrrolidin-3-yl]methyl]-N-propan-2-ylbenzamide
CID 59272015

Frequently Asked Questions

What is the IUPAC name of N-[[(3S,4S)-4-benzylpyrrolidin-3-yl]methyl]-4-methoxy-3-(3-methoxypropoxy)-N-phenylbenzamide;hydrochloride?
The IUPAC name of N-[[(3S,4S)-4-benzylpyrrolidin-3-yl]methyl]-4-methoxy-3-(3-methoxypropoxy)-N-phenylbenzamide;hydrochloride (CID 71602060) is N-[[(3S,4S)-4-benzylpyrrolidin-3-yl]methyl]-4-methoxy-3-(3-methoxypropoxy)-N-phenylbenzamide;hydrochloride.
What is the SMILES notation for N-[[(3S,4S)-4-benzylpyrrolidin-3-yl]methyl]-4-methoxy-3-(3-methoxypropoxy)-N-phenylbenzamide;hydrochloride?
The canonical SMILES for N-[[(3S,4S)-4-benzylpyrrolidin-3-yl]methyl]-4-methoxy-3-(3-methoxypropoxy)-N-phenylbenzamide;hydrochloride is COCCCOc1cc(C(=O)N(C[C@@H]2CNC[C@H]2Cc2ccccc2)c2ccccc2)ccc1OC.Cl.
What is the InChIKey of N-[[(3S,4S)-4-benzylpyrrolidin-3-yl]methyl]-4-methoxy-3-(3-methoxypropoxy)-N-phenylbenzamide;hydrochloride?
The InChIKey is DCTKERMJIJLMFH-QGLFPKSOSA-N. The full InChI is InChI=1S/C30H36N2O4.ClH/c1-34-16-9-17-36-29-19-24(14-15-28(29)35-2)30(33)32(27-12-7-4-8-13-27)22-26-21-31-20-25(26)18-23-10-5-3-6-11-23;/h3-8,10-15,19,25-26,31H,9,16-18,20-22H2,1-2H3;1H/t25-,26+;/m1./s1.
What are the key properties of N-[[(3S,4S)-4-benzylpyrrolidin-3-yl]methyl]-4-methoxy-3-(3-methoxypropoxy)-N-phenylbenzamide;hydrochloride?
N-[[(3S,4S)-4-benzylpyrrolidin-3-yl]methyl]-4-methoxy-3-(3-methoxypropoxy)-N-phenylbenzamide;hydrochloride has a molecular weight of 525.09 g/mol, XLogP of 5.26, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(3S,4S)-4-benzylpyrrolidin-3-yl]methyl]-4-methoxy-3-(3-methoxypropoxy)-N-phenylbenzamide;hydrochloride is sourced from PubChem (CID 71602060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).