[(2S)-2-[[ethyl(propyl)amino]methyl]pyrrolidin-1-yl]-[4-(3-phenylphenyl)phenyl]methanone

C29H34N2O — CID 70925220

IUPAC[(2S)-2-[[ethyl(propyl)amino]methyl]pyrrolidin-1-yl]-[4-(3-phenylphenyl)phenyl]methanone
SMILESCCCN(CC)C[C@@H]1CCCN1C(=O)c1ccc(-c2cccc(-c3ccccc3)c2)cc1
InChIInChI=1S/C29H34N2O/c1-3-19-30(4-2)22-28-14-9-20-31(28)29(32)25-17-15-24(16-18-25)27-13-8-12-26(21-27)23-10-6-5-7-11-23/h5-8,10-13,15-18,21,28H,3-4,9,14,19-20,22H2,1-2H3/t28-/m0/s1
InChIKeySUFQZZPOCCDIQX-NDEPHWFRSA-N
MW426.60 g/mol
LogP6.36
Rot. Bonds8

About [(2S)-2-[[ethyl(propyl)amino]methyl]pyrrolidin-1-yl]-[4-(3-phenylphenyl)phenyl]methanone

[(2S)-2-[[ethyl(propyl)amino]methyl]pyrrolidin-1-yl]-[4-(3-phenylphenyl)phenyl]methanone (PubChem CID 70925220) has the molecular formula C29H34N2O and a molecular weight of 426.60 g/mol. Its IUPAC name is [(2S)-2-[[ethyl(propyl)amino]methyl]pyrrolidin-1-yl]-[4-(3-phenylphenyl)phenyl]methanone.

Molecular Properties

Compound Name[(2S)-2-[[ethyl(propyl)amino]methyl]pyrrolidin-1-yl]-[4-(3-phenylphenyl)phenyl]methanone
PubChem CID70925220
Molecular FormulaC29H34N2O
Molecular Weight426.60 g/mol
Exact Mass426.27
IUPAC Name[(2S)-2-[[ethyl(propyl)amino]methyl]pyrrolidin-1-yl]-[4-(3-phenylphenyl)phenyl]methanone
SMILESCCCN(CC)C[C@@H]1CCCN1C(=O)c1ccc(-c2cccc(-c3ccccc3)c2)cc1
InChIInChI=1S/C29H34N2O/c1-3-19-30(4-2)22-28-14-9-20-31(28)29(32)25-17-15-24(16-18-25)27-13-8-12-26(21-27)23-10-6-5-7-11-23/h5-8,10-13,15-18,21,28H,3-4,9,14,19-20,22H2,1-2H3/t28-/m0/s1
InChIKeySUFQZZPOCCDIQX-NDEPHWFRSA-N
XLogP6.36
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.60
LogP ≤ 56.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]-(4-phenylphenyl)methanone
CID 79027798
methyl 5-[4-[2-[[ethyl(propyl)amino]methyl]pyrrolidine-1-carbonyl]phenoxy]pentanoate
CID 70946551
(2-ethylpyrrolidin-1-yl)-phenylmethanone
CID 20577009
[(2S)-2-methylpyrrolidin-1-yl]-(4-phenylphenyl)methanone
CID 174598087
[2-(benzenesulfonylmethyl)pyrrolidin-1-yl]-(4-phenylphenyl)methanone
CID 90585651
phenyl-(2-propylpiperidin-1-yl)methanone
CID 16637839
benzyl (2S)-2-[[2-aminoethyl(ethyl)amino]methyl]pyrrolidine-1-carboxylate
CID 66564345
[(2S)-2-(aminomethyl)pyrrolidin-1-yl]-phenylmethanone
CID 28706917
[4-[(2S)-2-ethylpiperidine-1-carbonyl]phenyl]-[(2R)-2-ethylpiperidin-1-yl]methanone
CID 1087323
methyl (2R)-1-(4-phenylbenzoyl)pyrrolidine-2-carboxylate
CID 833629
(3-aminophenyl)-[2-[(dimethylamino)methyl]pyrrolidin-1-yl]methanone
CID 62885357
(2S,3S)-1-[4-[ethyl(propyl)amino]benzoyl]-2-methylpiperidine-3-carboxylic acid
CID 122116337

Frequently Asked Questions

What is the IUPAC name of [(2S)-2-[[ethyl(propyl)amino]methyl]pyrrolidin-1-yl]-[4-(3-phenylphenyl)phenyl]methanone?
The IUPAC name of [(2S)-2-[[ethyl(propyl)amino]methyl]pyrrolidin-1-yl]-[4-(3-phenylphenyl)phenyl]methanone (CID 70925220) is [(2S)-2-[[ethyl(propyl)amino]methyl]pyrrolidin-1-yl]-[4-(3-phenylphenyl)phenyl]methanone.
What is the SMILES notation for [(2S)-2-[[ethyl(propyl)amino]methyl]pyrrolidin-1-yl]-[4-(3-phenylphenyl)phenyl]methanone?
The canonical SMILES for [(2S)-2-[[ethyl(propyl)amino]methyl]pyrrolidin-1-yl]-[4-(3-phenylphenyl)phenyl]methanone is CCCN(CC)C[C@@H]1CCCN1C(=O)c1ccc(-c2cccc(-c3ccccc3)c2)cc1.
What is the InChIKey of [(2S)-2-[[ethyl(propyl)amino]methyl]pyrrolidin-1-yl]-[4-(3-phenylphenyl)phenyl]methanone?
The InChIKey is SUFQZZPOCCDIQX-NDEPHWFRSA-N. The full InChI is InChI=1S/C29H34N2O/c1-3-19-30(4-2)22-28-14-9-20-31(28)29(32)25-17-15-24(16-18-25)27-13-8-12-26(21-27)23-10-6-5-7-11-23/h5-8,10-13,15-18,21,28H,3-4,9,14,19-20,22H2,1-2H3/t28-/m0/s1.
What are the key properties of [(2S)-2-[[ethyl(propyl)amino]methyl]pyrrolidin-1-yl]-[4-(3-phenylphenyl)phenyl]methanone?
[(2S)-2-[[ethyl(propyl)amino]methyl]pyrrolidin-1-yl]-[4-(3-phenylphenyl)phenyl]methanone has a molecular weight of 426.60 g/mol, XLogP of 6.36, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2-[[ethyl(propyl)amino]methyl]pyrrolidin-1-yl]-[4-(3-phenylphenyl)phenyl]methanone is sourced from PubChem (CID 70925220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).