[4-[(1-ethyl-9-methyl-1,3-diazonin-2-yl)methyl]phenyl]-(3-methylpyrrolidin-1-yl)methanone;1-methoxypentane

C29H43N3O2 — CID 143543925

IUPAC[4-[(1-ethyl-9-methyl-1,3-diazonin-2-yl)methyl]phenyl]-(3-methylpyrrolidin-1-yl)methanone;1-methoxypentane
SMILESCCCCCOC.CCn1c(C)cccccnc1Cc1ccc(C(=O)N2CCC(C)C2)cc1
InChIInChI=1S/C23H29N3O.C6H14O/c1-4-26-19(3)8-6-5-7-14-24-22(26)16-20-9-11-21(12-10-20)23(27)25-15-13-18(2)17-25;1-3-4-5-6-7-2/h5-12,14,18H,4,13,15-17H2,1-3H3;3-6H2,1-2H3/b6-5-,14-7-,19-8-,24-22-;
InChIKeyQEHZHZDTUANTIU-KWZDDCNSSA-N
MW465.68 g/mol
LogP6.23
Rot. Bonds8

About [4-[(1-ethyl-9-methyl-1,3-diazonin-2-yl)methyl]phenyl]-(3-methylpyrrolidin-1-yl)methanone;1-methoxypentane

[4-[(1-ethyl-9-methyl-1,3-diazonin-2-yl)methyl]phenyl]-(3-methylpyrrolidin-1-yl)methanone;1-methoxypentane (PubChem CID 143543925) has the molecular formula C29H43N3O2 and a molecular weight of 465.68 g/mol. Its IUPAC name is [4-[(1-ethyl-9-methyl-1,3-diazonin-2-yl)methyl]phenyl]-(3-methylpyrrolidin-1-yl)methanone;1-methoxypentane.

Molecular Properties

Compound Name[4-[(1-ethyl-9-methyl-1,3-diazonin-2-yl)methyl]phenyl]-(3-methylpyrrolidin-1-yl)methanone;1-methoxypentane
PubChem CID143543925
Molecular FormulaC29H43N3O2
Molecular Weight465.68 g/mol
Exact Mass465.34
IUPAC Name[4-[(1-ethyl-9-methyl-1,3-diazonin-2-yl)methyl]phenyl]-(3-methylpyrrolidin-1-yl)methanone;1-methoxypentane
SMILESCCCCCOC.CCn1c(C)cccccnc1Cc1ccc(C(=O)N2CCC(C)C2)cc1
InChIInChI=1S/C23H29N3O.C6H14O/c1-4-26-19(3)8-6-5-7-14-24-22(26)16-20-9-11-21(12-10-20)23(27)25-15-13-18(2)17-25;1-3-4-5-6-7-2/h5-12,14,18H,4,13,15-17H2,1-3H3;3-6H2,1-2H3/b6-5-,14-7-,19-8-,24-22-;
InChIKeyQEHZHZDTUANTIU-KWZDDCNSSA-N
XLogP6.23
TPSA47.36 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.68
LogP ≤ 56.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[(3R)-3-[[4-(4-methylpiperidine-1-carbonyl)phenoxy]methyl]piperidin-1-yl]-phenylmethanone
CID 95097695
[(3R)-3-aminopyrrolidin-1-yl]-(4-pentoxyphenyl)methanone
CID 119412519
[6-(3-methoxypropylamino)-3-pyridinyl]-(3-methylpyrrolidin-1-yl)methanone
CID 146153252
tetrakis(N-decylformamide);[4-(3-methylpyrrolidine-1-carbonyl)phenyl]-(3-methylpyrrolidin-1-yl)methanone
CID 145434379
N-[[4-(4-methylpiperidine-1-carbonyl)phenyl]carbamothioyl]-2-pentoxybenzamide
CID 17179834
[3-(aminomethyl)pyrrolidin-1-yl]-(4-pentoxyphenyl)methanone
CID 119486348
nonyl 1-benzoylpiperidine-4-carboxylate
CID 91738796
(4-aminopiperidin-1-yl)-(4-pentoxyphenyl)methanone
CID 92922661
[4-[(4-benzylpiperazin-1-yl)methyl]phenyl]-(4-methylpiperidin-1-yl)methanone
CID 126191918
N-(4-heptoxyphenyl)-2-[4-(4-methylpiperidine-1-carbonyl)anilino]acetamide
CID 54830572
(4-benzylphenyl)-(3,4-dihydroxypiperidin-1-yl)methanone
CID 171558301
ethyl 1-(4-pentoxybenzoyl)piperidine-4-carboxylate
CID 17230839

Frequently Asked Questions

What is the IUPAC name of [4-[(1-ethyl-9-methyl-1,3-diazonin-2-yl)methyl]phenyl]-(3-methylpyrrolidin-1-yl)methanone;1-methoxypentane?
The IUPAC name of [4-[(1-ethyl-9-methyl-1,3-diazonin-2-yl)methyl]phenyl]-(3-methylpyrrolidin-1-yl)methanone;1-methoxypentane (CID 143543925) is [4-[(1-ethyl-9-methyl-1,3-diazonin-2-yl)methyl]phenyl]-(3-methylpyrrolidin-1-yl)methanone;1-methoxypentane.
What is the SMILES notation for [4-[(1-ethyl-9-methyl-1,3-diazonin-2-yl)methyl]phenyl]-(3-methylpyrrolidin-1-yl)methanone;1-methoxypentane?
The canonical SMILES for [4-[(1-ethyl-9-methyl-1,3-diazonin-2-yl)methyl]phenyl]-(3-methylpyrrolidin-1-yl)methanone;1-methoxypentane is CCCCCOC.CCn1c(C)cccccnc1Cc1ccc(C(=O)N2CCC(C)C2)cc1.
What is the InChIKey of [4-[(1-ethyl-9-methyl-1,3-diazonin-2-yl)methyl]phenyl]-(3-methylpyrrolidin-1-yl)methanone;1-methoxypentane?
The InChIKey is QEHZHZDTUANTIU-KWZDDCNSSA-N. The full InChI is InChI=1S/C23H29N3O.C6H14O/c1-4-26-19(3)8-6-5-7-14-24-22(26)16-20-9-11-21(12-10-20)23(27)25-15-13-18(2)17-25;1-3-4-5-6-7-2/h5-12,14,18H,4,13,15-17H2,1-3H3;3-6H2,1-2H3/b6-5-,14-7-,19-8-,24-22-;.
What are the key properties of [4-[(1-ethyl-9-methyl-1,3-diazonin-2-yl)methyl]phenyl]-(3-methylpyrrolidin-1-yl)methanone;1-methoxypentane?
[4-[(1-ethyl-9-methyl-1,3-diazonin-2-yl)methyl]phenyl]-(3-methylpyrrolidin-1-yl)methanone;1-methoxypentane has a molecular weight of 465.68 g/mol, XLogP of 6.23, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(1-ethyl-9-methyl-1,3-diazonin-2-yl)methyl]phenyl]-(3-methylpyrrolidin-1-yl)methanone;1-methoxypentane is sourced from PubChem (CID 143543925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).