[3-amino-4-[4-(4-methoxyphenyl)piperazin-1-yl]phenyl]-pyrrolidin-1-ylmethanone

C22H28N4O2 — CID 100634630

IUPAC[3-amino-4-[4-(4-methoxyphenyl)piperazin-1-yl]phenyl]-pyrrolidin-1-ylmethanone
SMILESCOc1ccc(N2CCN(c3ccc(C(=O)N4CCCC4)cc3N)CC2)cc1
InChIInChI=1S/C22H28N4O2/c1-28-19-7-5-18(6-8-19)24-12-14-25(15-13-24)21-9-4-17(16-20(21)23)22(27)26-10-2-3-11-26/h4-9,16H,2-3,10-15,23H2,1H3
InChIKeyULRSPJYQNXRYMG-UHFFFAOYSA-N
MW380.49 g/mol
LogP2.84
Rot. Bonds4

About [3-amino-4-[4-(4-methoxyphenyl)piperazin-1-yl]phenyl]-pyrrolidin-1-ylmethanone

[3-amino-4-[4-(4-methoxyphenyl)piperazin-1-yl]phenyl]-pyrrolidin-1-ylmethanone (PubChem CID 100634630) has the molecular formula C22H28N4O2 and a molecular weight of 380.49 g/mol. Its IUPAC name is [3-amino-4-[4-(4-methoxyphenyl)piperazin-1-yl]phenyl]-pyrrolidin-1-ylmethanone.

Molecular Properties

Compound Name[3-amino-4-[4-(4-methoxyphenyl)piperazin-1-yl]phenyl]-pyrrolidin-1-ylmethanone
PubChem CID100634630
Molecular FormulaC22H28N4O2
Molecular Weight380.49 g/mol
Exact Mass380.22
IUPAC Name[3-amino-4-[4-(4-methoxyphenyl)piperazin-1-yl]phenyl]-pyrrolidin-1-ylmethanone
SMILESCOc1ccc(N2CCN(c3ccc(C(=O)N4CCCC4)cc3N)CC2)cc1
InChIInChI=1S/C22H28N4O2/c1-28-19-7-5-18(6-8-19)24-12-14-25(15-13-24)21-9-4-17(16-20(21)23)22(27)26-10-2-3-11-26/h4-9,16H,2-3,10-15,23H2,1H3
InChIKeyULRSPJYQNXRYMG-UHFFFAOYSA-N
XLogP2.84
TPSA62.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.49
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

(4-methoxyphenyl)-pyrrolidin-1-yl(111C)methanone
CID 10976580
azepan-1-yl-[1-[4-(4-methoxyphenyl)piperazin-1-yl]isoquinolin-7-yl]methanone
CID 53102246
(6aR)-3-[4-(4-methoxyphenyl)piperazine-1-carbonyl]-5,6a,7,8,9,10-hexahydropyrido[1,2-a]quinoxalin-6-one
CID 92726229
[(2R)-1-ethylsulfonyl-2-methyl-2,3-dihydroindol-5-yl]-[4-(4-methoxyphenyl)piperazin-1-yl]methanone
CID 92671050
methyl 3-amino-4-[4-(4-methylphenyl)piperazin-1-yl]benzoate
CID 53213974
(4-methoxyphenyl)-[4-(4-nitro-3-pyrrolidin-1-ylphenyl)piperazin-1-yl]methanone
CID 2942927
4-[4-(4-methoxyphenyl)piperazine-1-carbonyl]-N-propan-2-ylbenzamide
CID 109043150
methyl 3-amino-4-[4-(4-fluorophenyl)piperazin-1-yl]benzoate
CID 91684402
[4-[4-(4-methoxyphenyl)piperazin-1-yl]-2-pyridinyl]-pyrrolidin-1-ylmethanone
CID 109203696
[4-(4-methoxyphenyl)piperazin-1-yl]-pyridin-4-ylmethanone
CID 1244092
2-chloro-5-[4-(4-methoxyphenyl)piperazine-1-carbonyl]benzenesulfonamide
CID 4790784
(4-methoxyphenyl)-[4-(4-propan-2-yloxyphenyl)piperazin-1-yl]methanone
CID 113077716

Frequently Asked Questions

What is the IUPAC name of [3-amino-4-[4-(4-methoxyphenyl)piperazin-1-yl]phenyl]-pyrrolidin-1-ylmethanone?
The IUPAC name of [3-amino-4-[4-(4-methoxyphenyl)piperazin-1-yl]phenyl]-pyrrolidin-1-ylmethanone (CID 100634630) is [3-amino-4-[4-(4-methoxyphenyl)piperazin-1-yl]phenyl]-pyrrolidin-1-ylmethanone.
What is the SMILES notation for [3-amino-4-[4-(4-methoxyphenyl)piperazin-1-yl]phenyl]-pyrrolidin-1-ylmethanone?
The canonical SMILES for [3-amino-4-[4-(4-methoxyphenyl)piperazin-1-yl]phenyl]-pyrrolidin-1-ylmethanone is COc1ccc(N2CCN(c3ccc(C(=O)N4CCCC4)cc3N)CC2)cc1.
What is the InChIKey of [3-amino-4-[4-(4-methoxyphenyl)piperazin-1-yl]phenyl]-pyrrolidin-1-ylmethanone?
The InChIKey is ULRSPJYQNXRYMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N4O2/c1-28-19-7-5-18(6-8-19)24-12-14-25(15-13-24)21-9-4-17(16-20(21)23)22(27)26-10-2-3-11-26/h4-9,16H,2-3,10-15,23H2,1H3.
What are the key properties of [3-amino-4-[4-(4-methoxyphenyl)piperazin-1-yl]phenyl]-pyrrolidin-1-ylmethanone?
[3-amino-4-[4-(4-methoxyphenyl)piperazin-1-yl]phenyl]-pyrrolidin-1-ylmethanone has a molecular weight of 380.49 g/mol, XLogP of 2.84, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-amino-4-[4-(4-methoxyphenyl)piperazin-1-yl]phenyl]-pyrrolidin-1-ylmethanone is sourced from PubChem (CID 100634630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).