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

C20H30N2O — CID 11965048

IUPAC(4-butylphenyl)-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methanone
SMILESCCCCc1ccc(C(=O)N2CCC[C@H]2CN2CCCC2)cc1
InChIInChI=1S/C20H30N2O/c1-2-3-7-17-9-11-18(12-10-17)20(23)22-15-6-8-19(22)16-21-13-4-5-14-21/h9-12,19H,2-8,13-16H2,1H3/t19-/m0/s1
InChIKeyZRVRAUCAQDCHRX-IBGZPJMESA-N
MW314.47 g/mol
LogP3.73
Rot. Bonds6

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

(4-butylphenyl)-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methanone (PubChem CID 11965048) has the molecular formula C20H30N2O and a molecular weight of 314.47 g/mol. Its IUPAC name is (4-butylphenyl)-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methanone.

Molecular Properties

Compound Name(4-butylphenyl)-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methanone
PubChem CID11965048
Molecular FormulaC20H30N2O
Molecular Weight314.47 g/mol
Exact Mass314.24
IUPAC Name(4-butylphenyl)-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methanone
SMILESCCCCc1ccc(C(=O)N2CCC[C@H]2CN2CCCC2)cc1
InChIInChI=1S/C20H30N2O/c1-2-3-7-17-9-11-18(12-10-17)20(23)22-15-6-8-19(22)16-21-13-4-5-14-21/h9-12,19H,2-8,13-16H2,1H3/t19-/m0/s1
InChIKeyZRVRAUCAQDCHRX-IBGZPJMESA-N
XLogP3.73
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.47
LogP ≤ 53.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

[4-(butylamino)phenyl]-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methanone
CID 15951002
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-[2-(benzylamino)ethyl]phenyl]-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methanone
CID 15951067
(4-butylphenyl)-pyrrolidin-1-ylmethanone
CID 60674990
[4-(2-aminoethyl)phenyl]-(2-propylpiperidin-1-yl)methanone
CID 83053387
[4-(3-piperidin-1-ylpropoxy)phenyl]-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methanone
CID 59640597
[4-(2-phenoxyethoxy)phenyl]-[2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methanone
CID 11960131
[4-(3-pyridin-3-ylpropylsulfanyl)phenyl]-[2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methanone
CID 15950940
[4-[(2S)-2-ethylpiperidine-1-carbonyl]phenyl]-[(2R)-2-ethylpiperidin-1-yl]methanone
CID 1087323

Frequently Asked Questions

What is the IUPAC name of (4-butylphenyl)-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methanone?
The IUPAC name of (4-butylphenyl)-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methanone (CID 11965048) is (4-butylphenyl)-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methanone.
What is the SMILES notation for (4-butylphenyl)-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methanone?
The canonical SMILES for (4-butylphenyl)-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methanone is CCCCc1ccc(C(=O)N2CCC[C@H]2CN2CCCC2)cc1.
What is the InChIKey of (4-butylphenyl)-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methanone?
The InChIKey is ZRVRAUCAQDCHRX-IBGZPJMESA-N. The full InChI is InChI=1S/C20H30N2O/c1-2-3-7-17-9-11-18(12-10-17)20(23)22-15-6-8-19(22)16-21-13-4-5-14-21/h9-12,19H,2-8,13-16H2,1H3/t19-/m0/s1.
What are the key properties of (4-butylphenyl)-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methanone?
(4-butylphenyl)-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methanone has a molecular weight of 314.47 g/mol, XLogP of 3.73, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4-butylphenyl)-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methanone is sourced from PubChem (CID 11965048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).