[4-[3-(4-methylpiperazin-1-yl)propoxy]phenyl]-pyrrolidin-1-ylmethanone;1-methylpyrrolidine

C24H40N4O2 — CID 142171815

IUPAC[4-[3-(4-methylpiperazin-1-yl)propoxy]phenyl]-pyrrolidin-1-ylmethanone;1-methylpyrrolidine
SMILESCN1CCCC1.CN1CCN(CCCOc2ccc(C(=O)N3CCCC3)cc2)CC1
InChIInChI=1S/C19H29N3O2.C5H11N/c1-20-12-14-21(15-13-20)9-4-16-24-18-7-5-17(6-8-18)19(23)22-10-2-3-11-22;1-6-4-2-3-5-6/h5-8H,2-4,9-16H2,1H3;2-5H2,1H3
InChIKeyDZPLDUSSMFQKJM-UHFFFAOYSA-N
MW416.61 g/mol
LogP2.65
Rot. Bonds6

About [4-[3-(4-methylpiperazin-1-yl)propoxy]phenyl]-pyrrolidin-1-ylmethanone;1-methylpyrrolidine

[4-[3-(4-methylpiperazin-1-yl)propoxy]phenyl]-pyrrolidin-1-ylmethanone;1-methylpyrrolidine (PubChem CID 142171815) has the molecular formula C24H40N4O2 and a molecular weight of 416.61 g/mol. Its IUPAC name is [4-[3-(4-methylpiperazin-1-yl)propoxy]phenyl]-pyrrolidin-1-ylmethanone;1-methylpyrrolidine.

Molecular Properties

Compound Name[4-[3-(4-methylpiperazin-1-yl)propoxy]phenyl]-pyrrolidin-1-ylmethanone;1-methylpyrrolidine
PubChem CID142171815
Molecular FormulaC24H40N4O2
Molecular Weight416.61 g/mol
Exact Mass416.32
IUPAC Name[4-[3-(4-methylpiperazin-1-yl)propoxy]phenyl]-pyrrolidin-1-ylmethanone;1-methylpyrrolidine
SMILESCN1CCCC1.CN1CCN(CCCOc2ccc(C(=O)N3CCCC3)cc2)CC1
InChIInChI=1S/C19H29N3O2.C5H11N/c1-20-12-14-21(15-13-20)9-4-16-24-18-7-5-17(6-8-18)19(23)22-10-2-3-11-22;1-6-4-2-3-5-6/h5-8H,2-4,9-16H2,1H3;2-5H2,1H3
InChIKeyDZPLDUSSMFQKJM-UHFFFAOYSA-N
XLogP2.65
TPSA39.26 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.61
LogP ≤ 52.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[4-[3-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)propoxy]phenyl]-(azepan-1-yl)methanone
CID 69067342
[4-(morpholine-4-carbonyl)-1,4-diazepan-1-yl]-[4-(3-piperidin-1-ylpropoxy)phenyl]methanone
CID 10389448
(4-methylcyclohexyl)-[4-[4-(3-piperidin-1-ylpropoxy)benzoyl]piperazin-1-yl]methanone
CID 10072727
[4-(3-piperidin-1-ylpropoxy)phenyl]-(5,6,8,9-tetrahydro-[1,3]dioxolo[4,5-h][3]benzazepin-7-yl)methanone
CID 10048663
1-[4-(3-piperidin-1-ylpropoxy)phenyl]-4-[4-(pyrrolidine-1-carbonyl)benzoyl]piperazin-2-one
CID 59840170
(4-fluoro-1,3-dihydroisoindol-2-yl)-[4-(3-piperidin-1-ylpropoxy)phenyl]methanone
CID 10091307
[4-(4-fluorophenyl)piperazin-1-yl]-[4-(3-piperidin-1-ylpropoxy)phenyl]methanone
CID 10342375
(4-methoxyphenyl)-(4-methyl-1,4-diazepan-1-yl)methanone
CID 6467901
4-(3-pyrrolidin-1-ylpropoxy)benzamide
CID 91431700
(7-methylsulfonyl-1,2,4,5-tetrahydro-3-benzazepin-3-yl)-[4-(3-piperidin-1-ylpropoxy)phenyl]methanone;hydrochloride
CID 68963945
[4-(2-chloroethoxy)phenyl]-pyrrolidin-1-ylmethanone;1-ethylpyrrolidine
CID 143297647
1-methyl-4-[3-(4-propoxyphenoxy)propyl]piperazine
CID 2993798

Frequently Asked Questions

What is the IUPAC name of [4-[3-(4-methylpiperazin-1-yl)propoxy]phenyl]-pyrrolidin-1-ylmethanone;1-methylpyrrolidine?
The IUPAC name of [4-[3-(4-methylpiperazin-1-yl)propoxy]phenyl]-pyrrolidin-1-ylmethanone;1-methylpyrrolidine (CID 142171815) is [4-[3-(4-methylpiperazin-1-yl)propoxy]phenyl]-pyrrolidin-1-ylmethanone;1-methylpyrrolidine.
What is the SMILES notation for [4-[3-(4-methylpiperazin-1-yl)propoxy]phenyl]-pyrrolidin-1-ylmethanone;1-methylpyrrolidine?
The canonical SMILES for [4-[3-(4-methylpiperazin-1-yl)propoxy]phenyl]-pyrrolidin-1-ylmethanone;1-methylpyrrolidine is CN1CCCC1.CN1CCN(CCCOc2ccc(C(=O)N3CCCC3)cc2)CC1.
What is the InChIKey of [4-[3-(4-methylpiperazin-1-yl)propoxy]phenyl]-pyrrolidin-1-ylmethanone;1-methylpyrrolidine?
The InChIKey is DZPLDUSSMFQKJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29N3O2.C5H11N/c1-20-12-14-21(15-13-20)9-4-16-24-18-7-5-17(6-8-18)19(23)22-10-2-3-11-22;1-6-4-2-3-5-6/h5-8H,2-4,9-16H2,1H3;2-5H2,1H3.
What are the key properties of [4-[3-(4-methylpiperazin-1-yl)propoxy]phenyl]-pyrrolidin-1-ylmethanone;1-methylpyrrolidine?
[4-[3-(4-methylpiperazin-1-yl)propoxy]phenyl]-pyrrolidin-1-ylmethanone;1-methylpyrrolidine has a molecular weight of 416.61 g/mol, XLogP of 2.65, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[3-(4-methylpiperazin-1-yl)propoxy]phenyl]-pyrrolidin-1-ylmethanone;1-methylpyrrolidine is sourced from PubChem (CID 142171815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).