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

C20H31N3O — CID 15951002

IUPAC[4-(butylamino)phenyl]-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methanone
SMILESCCCCNc1ccc(C(=O)N2CCC[C@H]2CN2CCCC2)cc1
InChIInChI=1S/C20H31N3O/c1-2-3-12-21-18-10-8-17(9-11-18)20(24)23-15-6-7-19(23)16-22-13-4-5-14-22/h8-11,19,21H,2-7,12-16H2,1H3/t19-/m0/s1
InChIKeyOKSSYNNNJYULIT-IBGZPJMESA-N
MW329.49 g/mol
LogP3.60
Rot. Bonds7

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

[4-(butylamino)phenyl]-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methanone (PubChem CID 15951002) has the molecular formula C20H31N3O and a molecular weight of 329.49 g/mol. Its IUPAC name is [4-(butylamino)phenyl]-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methanone.

Molecular Properties

Compound Name[4-(butylamino)phenyl]-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methanone
PubChem CID15951002
Molecular FormulaC20H31N3O
Molecular Weight329.49 g/mol
Exact Mass329.25
IUPAC Name[4-(butylamino)phenyl]-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methanone
SMILESCCCCNc1ccc(C(=O)N2CCC[C@H]2CN2CCCC2)cc1
InChIInChI=1S/C20H31N3O/c1-2-3-12-21-18-10-8-17(9-11-18)20(24)23-15-6-7-19(23)16-22-13-4-5-14-22/h8-11,19,21H,2-7,12-16H2,1H3/t19-/m0/s1
InChIKeyOKSSYNNNJYULIT-IBGZPJMESA-N
XLogP3.60
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.49
LogP ≤ 53.60
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
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
[4-(diethylamino)phenyl]-[2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methanone
CID 15950727
(4-methoxyphenyl)-[2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methanone
CID 11529384
[4-(ethylamino)phenyl]-(2-ethylpiperidin-1-yl)methanone
CID 62168251
[4-[3-(cyclopentylamino)propoxy]phenyl]-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methanone
CID 59640628
(2,3-dimethylpiperidin-1-yl)-[4-(propylamino)phenyl]methanone
CID 62179694
[4-(5-fluoropentoxy)phenyl]-[2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methanone
CID 11959935
[4-(3-piperidin-1-ylpropoxy)phenyl]-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methanone
CID 59640597
[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]-[4-(4,4,4-trifluorobutoxy)phenyl]methanone
CID 11960424
1-phenyl-N-[4-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidine-1-carbonyl]phenyl]methanesulfonamide;hydrochloride
CID 15951137

Frequently Asked Questions

What is the IUPAC name of [4-(butylamino)phenyl]-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methanone?
The IUPAC name of [4-(butylamino)phenyl]-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methanone (CID 15951002) is [4-(butylamino)phenyl]-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methanone.
What is the SMILES notation for [4-(butylamino)phenyl]-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methanone?
The canonical SMILES for [4-(butylamino)phenyl]-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methanone is CCCCNc1ccc(C(=O)N2CCC[C@H]2CN2CCCC2)cc1.
What is the InChIKey of [4-(butylamino)phenyl]-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methanone?
The InChIKey is OKSSYNNNJYULIT-IBGZPJMESA-N. The full InChI is InChI=1S/C20H31N3O/c1-2-3-12-21-18-10-8-17(9-11-18)20(24)23-15-6-7-19(23)16-22-13-4-5-14-22/h8-11,19,21H,2-7,12-16H2,1H3/t19-/m0/s1.
What are the key properties of [4-(butylamino)phenyl]-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methanone?
[4-(butylamino)phenyl]-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methanone has a molecular weight of 329.49 g/mol, XLogP of 3.60, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(butylamino)phenyl]-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methanone is sourced from PubChem (CID 15951002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).