[2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]-(1-ethylbenzotriazol-5-yl)methanone

C21H24N4O3 — CID 42886651

IUPAC[2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]-(1-ethylbenzotriazol-5-yl)methanone
SMILESCCn1nnc2cc(C(=O)N3CCCC3c3ccc(OC)cc3OC)ccc21
InChIInChI=1S/C21H24N4O3/c1-4-25-19-10-7-14(12-17(19)22-23-25)21(26)24-11-5-6-18(24)16-9-8-15(27-2)13-20(16)28-3/h7-10,12-13,18H,4-6,11H2,1-3H3
InChIKeyWOZCPBOEHWDEQJ-UHFFFAOYSA-N
MW380.45 g/mol
LogP3.45
Rot. Bonds5

About [2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]-(1-ethylbenzotriazol-5-yl)methanone

[2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]-(1-ethylbenzotriazol-5-yl)methanone (PubChem CID 42886651) has the molecular formula C21H24N4O3 and a molecular weight of 380.45 g/mol. Its IUPAC name is [2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]-(1-ethylbenzotriazol-5-yl)methanone.

Molecular Properties

Compound Name[2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]-(1-ethylbenzotriazol-5-yl)methanone
PubChem CID42886651
Molecular FormulaC21H24N4O3
Molecular Weight380.45 g/mol
Exact Mass380.18
IUPAC Name[2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]-(1-ethylbenzotriazol-5-yl)methanone
SMILESCCn1nnc2cc(C(=O)N3CCCC3c3ccc(OC)cc3OC)ccc21
InChIInChI=1S/C21H24N4O3/c1-4-25-19-10-7-14(12-17(19)22-23-25)21(26)24-11-5-6-18(24)16-9-8-15(27-2)13-20(16)28-3/h7-10,12-13,18H,4-6,11H2,1-3H3
InChIKeyWOZCPBOEHWDEQJ-UHFFFAOYSA-N
XLogP3.45
TPSA69.48 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.45
LogP ≤ 53.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

(3,4-dimethoxyphenyl)-[2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]methanone
CID 46636697
[(2R)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]-(6-methoxy-3-pyridinyl)methanone
CID 27034302
(1-ethylbenzotriazol-5-yl)-[(2S)-2-[(2R)-1-ethylpyrrolidin-2-yl]pyrrolidin-1-yl]methanone
CID 95340797
(1-ethylbenzotriazol-5-yl)-[(2R)-2-[(2S)-1-ethylpyrrolidin-2-yl]pyrrolidin-1-yl]methanone
CID 95340794
[2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]-(3-methoxy-4-prop-2-enoxyphenyl)methanone
CID 55456062
[4-(diethylaminomethyl)phenyl]-[2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]methanone
CID 46430611
2-butyl-5-[(2R)-2-(2,4-dimethoxyphenyl)pyrrolidine-1-carbonyl]isoindole-1,3-dione
CID 42026157
[2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]-(4-ethoxy-3-nitrophenyl)methanone
CID 46637064
N-cyclopropyl-5-[(2R)-2-(2,4-dimethoxyphenyl)pyrrolidine-1-carbonyl]-2-methoxybenzenesulfonamide
CID 42045896
1-[2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]ethanone
CID 73440076
(3S)-3-(benzotriazol-1-yl)-1-[(2S)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]butan-1-one
CID 92581747
[(2S)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]-(5-methyl-1,2-oxazol-3-yl)methanone
CID 94461388

Frequently Asked Questions

What is the IUPAC name of [2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]-(1-ethylbenzotriazol-5-yl)methanone?
The IUPAC name of [2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]-(1-ethylbenzotriazol-5-yl)methanone (CID 42886651) is [2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]-(1-ethylbenzotriazol-5-yl)methanone.
What is the SMILES notation for [2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]-(1-ethylbenzotriazol-5-yl)methanone?
The canonical SMILES for [2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]-(1-ethylbenzotriazol-5-yl)methanone is CCn1nnc2cc(C(=O)N3CCCC3c3ccc(OC)cc3OC)ccc21.
What is the InChIKey of [2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]-(1-ethylbenzotriazol-5-yl)methanone?
The InChIKey is WOZCPBOEHWDEQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N4O3/c1-4-25-19-10-7-14(12-17(19)22-23-25)21(26)24-11-5-6-18(24)16-9-8-15(27-2)13-20(16)28-3/h7-10,12-13,18H,4-6,11H2,1-3H3.
What are the key properties of [2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]-(1-ethylbenzotriazol-5-yl)methanone?
[2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]-(1-ethylbenzotriazol-5-yl)methanone has a molecular weight of 380.45 g/mol, XLogP of 3.45, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]-(1-ethylbenzotriazol-5-yl)methanone is sourced from PubChem (CID 42886651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).