N-[[(3R,4R)-4-benzylpyrrolidin-3-yl]methyl]-4-methoxy-N-(2-methoxyethyl)-3-(3-methoxypropoxy)benzamide

C27H38N2O5 — CID 11698487

IUPACN-[[(3R,4R)-4-benzylpyrrolidin-3-yl]methyl]-4-methoxy-N-(2-methoxyethyl)-3-(3-methoxypropoxy)benzamide
SMILESCOCCCOc1cc(C(=O)N(CCOC)C[C@H]2CNC[C@@H]2Cc2ccccc2)ccc1OC
InChIInChI=1S/C27H38N2O5/c1-31-13-7-14-34-26-17-22(10-11-25(26)33-3)27(30)29(12-15-32-2)20-24-19-28-18-23(24)16-21-8-5-4-6-9-21/h4-6,8-11,17,23-24,28H,7,12-16,18-20H2,1-3H3/t23-,24+/m0/s1
InChIKeyJTQDNXSOUPBLKF-BJKOFHAPSA-N
MW470.61 g/mol
LogP3.28
Rot. Bonds14

About N-[[(3R,4R)-4-benzylpyrrolidin-3-yl]methyl]-4-methoxy-N-(2-methoxyethyl)-3-(3-methoxypropoxy)benzamide

N-[[(3R,4R)-4-benzylpyrrolidin-3-yl]methyl]-4-methoxy-N-(2-methoxyethyl)-3-(3-methoxypropoxy)benzamide (PubChem CID 11698487) has the molecular formula C27H38N2O5 and a molecular weight of 470.61 g/mol. Its IUPAC name is N-[[(3R,4R)-4-benzylpyrrolidin-3-yl]methyl]-4-methoxy-N-(2-methoxyethyl)-3-(3-methoxypropoxy)benzamide.

Molecular Properties

Compound NameN-[[(3R,4R)-4-benzylpyrrolidin-3-yl]methyl]-4-methoxy-N-(2-methoxyethyl)-3-(3-methoxypropoxy)benzamide
PubChem CID11698487
Molecular FormulaC27H38N2O5
Molecular Weight470.61 g/mol
Exact Mass470.28
IUPAC NameN-[[(3R,4R)-4-benzylpyrrolidin-3-yl]methyl]-4-methoxy-N-(2-methoxyethyl)-3-(3-methoxypropoxy)benzamide
SMILESCOCCCOc1cc(C(=O)N(CCOC)C[C@H]2CNC[C@@H]2Cc2ccccc2)ccc1OC
InChIInChI=1S/C27H38N2O5/c1-31-13-7-14-34-26-17-22(10-11-25(26)33-3)27(30)29(12-15-32-2)20-24-19-28-18-23(24)16-21-8-5-4-6-9-21/h4-6,8-11,17,23-24,28H,7,12-16,18-20H2,1-3H3/t23-,24+/m0/s1
InChIKeyJTQDNXSOUPBLKF-BJKOFHAPSA-N
XLogP3.28
TPSA69.26 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.61
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-[2-[(3,5-dimethoxyphenyl)methoxy]ethyl]-4-methoxy-3-(3-methoxypropoxy)benzamide
CID 59272134
N-[[(3R,4R)-4-benzylpyrrolidin-3-yl]methyl]-4-methoxy-3-(3-methoxypropoxy)-N-(2,2,2-trifluoroethyl)benzamide;hydrochloride
CID 162307557
N-[[(3R,4R)-4-benzylpyrrolidin-3-yl]methyl]-N-cyclopropyl-4-methoxy-3-(3-methoxypropoxy)benzamide
CID 11561524
N-[[(3S,4S)-4-benzylpyrrolidin-3-yl]methyl]-4-methoxy-3-(3-methoxypropoxy)-N-phenylbenzamide;hydrochloride
CID 71602060
N-[[(3R,4R)-4-benzylpyrrolidin-3-yl]methyl]-N-cyclobutyl-4-methoxy-3-(3-methoxypropoxy)benzamide;hydrochloride
CID 160780822
N-[[(3S,4R)-4-benzylpyrrolidin-3-yl]methyl]-4-methoxy-3-(3-methoxypropoxy)-N-propan-2-ylbenzamide
CID 91539499
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
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,4R)-4-[[2-methylpropyl-(2-phenylacetyl)amino]methyl]pyrrolidin-3-yl]methyl]-N-propan-2-ylbenzamide
CID 91137315
[(3S,4S)-4-[[[4-methoxy-3-(3-methoxypropoxy)benzoyl]-propan-2-ylamino]methyl]pyrrolidin-3-yl]methyl N-benzyl-N-ethylcarbamate
CID 59512384

Frequently Asked Questions

What is the IUPAC name of N-[[(3R,4R)-4-benzylpyrrolidin-3-yl]methyl]-4-methoxy-N-(2-methoxyethyl)-3-(3-methoxypropoxy)benzamide?
The IUPAC name of N-[[(3R,4R)-4-benzylpyrrolidin-3-yl]methyl]-4-methoxy-N-(2-methoxyethyl)-3-(3-methoxypropoxy)benzamide (CID 11698487) is N-[[(3R,4R)-4-benzylpyrrolidin-3-yl]methyl]-4-methoxy-N-(2-methoxyethyl)-3-(3-methoxypropoxy)benzamide.
What is the SMILES notation for N-[[(3R,4R)-4-benzylpyrrolidin-3-yl]methyl]-4-methoxy-N-(2-methoxyethyl)-3-(3-methoxypropoxy)benzamide?
The canonical SMILES for N-[[(3R,4R)-4-benzylpyrrolidin-3-yl]methyl]-4-methoxy-N-(2-methoxyethyl)-3-(3-methoxypropoxy)benzamide is COCCCOc1cc(C(=O)N(CCOC)C[C@H]2CNC[C@@H]2Cc2ccccc2)ccc1OC.
What is the InChIKey of N-[[(3R,4R)-4-benzylpyrrolidin-3-yl]methyl]-4-methoxy-N-(2-methoxyethyl)-3-(3-methoxypropoxy)benzamide?
The InChIKey is JTQDNXSOUPBLKF-BJKOFHAPSA-N. The full InChI is InChI=1S/C27H38N2O5/c1-31-13-7-14-34-26-17-22(10-11-25(26)33-3)27(30)29(12-15-32-2)20-24-19-28-18-23(24)16-21-8-5-4-6-9-21/h4-6,8-11,17,23-24,28H,7,12-16,18-20H2,1-3H3/t23-,24+/m0/s1.
What are the key properties of N-[[(3R,4R)-4-benzylpyrrolidin-3-yl]methyl]-4-methoxy-N-(2-methoxyethyl)-3-(3-methoxypropoxy)benzamide?
N-[[(3R,4R)-4-benzylpyrrolidin-3-yl]methyl]-4-methoxy-N-(2-methoxyethyl)-3-(3-methoxypropoxy)benzamide has a molecular weight of 470.61 g/mol, XLogP of 3.28, 14 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(3R,4R)-4-benzylpyrrolidin-3-yl]methyl]-4-methoxy-N-(2-methoxyethyl)-3-(3-methoxypropoxy)benzamide is sourced from PubChem (CID 11698487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).