[4-[2-(benzylamino)ethyl]phenyl]-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methanone

C25H33N3O — CID 15951067

IUPAC[4-[2-(benzylamino)ethyl]phenyl]-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methanone
SMILESO=C(c1ccc(CCNCc2ccccc2)cc1)N1CCC[C@H]1CN1CCCC1
InChIInChI=1S/C25H33N3O/c29-25(28-18-6-9-24(28)20-27-16-4-5-17-27)23-12-10-21(11-13-23)14-15-26-19-22-7-2-1-3-8-22/h1-3,7-8,10-13,24,26H,4-6,9,14-20H2/t24-/m0/s1
InChIKeyLAMOHZOHZLNWJJ-DEOSSOPVSA-N
MW391.56 g/mol
LogP3.72
Rot. Bonds8

About [4-[2-(benzylamino)ethyl]phenyl]-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methanone

[4-[2-(benzylamino)ethyl]phenyl]-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methanone (PubChem CID 15951067) has the molecular formula C25H33N3O and a molecular weight of 391.56 g/mol. Its IUPAC name is [4-[2-(benzylamino)ethyl]phenyl]-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methanone.

Molecular Properties

Compound Name[4-[2-(benzylamino)ethyl]phenyl]-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methanone
PubChem CID15951067
Molecular FormulaC25H33N3O
Molecular Weight391.56 g/mol
Exact Mass391.26
IUPAC Name[4-[2-(benzylamino)ethyl]phenyl]-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methanone
SMILESO=C(c1ccc(CCNCc2ccccc2)cc1)N1CCC[C@H]1CN1CCCC1
InChIInChI=1S/C25H33N3O/c29-25(28-18-6-9-24(28)20-27-16-4-5-17-27)23-12-10-21(11-13-23)14-15-26-19-22-7-2-1-3-8-22/h1-3,7-8,10-13,24,26H,4-6,9,14-20H2/t24-/m0/s1
InChIKeyLAMOHZOHZLNWJJ-DEOSSOPVSA-N
XLogP3.72
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.56
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(4-butylphenyl)-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methanone
CID 11965048
[4-(2-phenoxyethoxy)phenyl]-[2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methanone
CID 11960131
1-phenyl-N-[4-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidine-1-carbonyl]phenyl]methanesulfonamide;hydrochloride
CID 15951137
cyclopropyl-[4-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidine-1-carbonyl]phenyl]methanone
CID 11965206
(4-bromophenyl)-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methanone
CID 11965129
2-[4-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidine-1-carbonyl]phenoxy]ethyl benzoate
CID 150165105
4-(2-ethylpiperidine-1-carbonyl)-N-(2-phenylethyl)benzamide
CID 109047836
(4-methoxyphenyl)-[2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methanone
CID 11529384
[4-(butylamino)phenyl]-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methanone
CID 15951002
[4-(diethylamino)phenyl]-[2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methanone
CID 15950727
phenyl-[(2S)-2-(2-pyrrolidin-1-ylethyl)piperidin-1-yl]methanone
CID 29348343
[2-[benzyl(methyl)amino]-6-[methyl(2-phenylethyl)amino]-4-pyridinyl]-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methanone
CID 59727573

Frequently Asked Questions

What is the IUPAC name of [4-[2-(benzylamino)ethyl]phenyl]-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methanone?
The IUPAC name of [4-[2-(benzylamino)ethyl]phenyl]-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methanone (CID 15951067) is [4-[2-(benzylamino)ethyl]phenyl]-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methanone.
What is the SMILES notation for [4-[2-(benzylamino)ethyl]phenyl]-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methanone?
The canonical SMILES for [4-[2-(benzylamino)ethyl]phenyl]-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methanone is O=C(c1ccc(CCNCc2ccccc2)cc1)N1CCC[C@H]1CN1CCCC1.
What is the InChIKey of [4-[2-(benzylamino)ethyl]phenyl]-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methanone?
The InChIKey is LAMOHZOHZLNWJJ-DEOSSOPVSA-N. The full InChI is InChI=1S/C25H33N3O/c29-25(28-18-6-9-24(28)20-27-16-4-5-17-27)23-12-10-21(11-13-23)14-15-26-19-22-7-2-1-3-8-22/h1-3,7-8,10-13,24,26H,4-6,9,14-20H2/t24-/m0/s1.
What are the key properties of [4-[2-(benzylamino)ethyl]phenyl]-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methanone?
[4-[2-(benzylamino)ethyl]phenyl]-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methanone has a molecular weight of 391.56 g/mol, XLogP of 3.72, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-(benzylamino)ethyl]phenyl]-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methanone is sourced from PubChem (CID 15951067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).