N,N-dimethyl-4-[2-[4-[3-(2-methylpyrrolidin-1-yl)propoxy]phenyl]-2-oxoethyl]piperazine-1-carboxamide

C23H36N4O3 — CID 75306580

IUPACN,N-dimethyl-4-[2-[4-[3-(2-methylpyrrolidin-1-yl)propoxy]phenyl]-2-oxoethyl]piperazine-1-carboxamide
SMILESCC1CCCN1CCCOc1ccc(C(=O)CN2CCN(C(=O)N(C)C)CC2)cc1
InChIInChI=1S/C23H36N4O3/c1-19-6-4-11-26(19)12-5-17-30-21-9-7-20(8-10-21)22(28)18-25-13-15-27(16-14-25)23(29)24(2)3/h7-10,19H,4-6,11-18H2,1-3H3
InChIKeyMWNSOTSCSZQZMD-UHFFFAOYSA-N
MW416.57 g/mol
LogP2.42
Rot. Bonds8

About N,N-dimethyl-4-[2-[4-[3-(2-methylpyrrolidin-1-yl)propoxy]phenyl]-2-oxoethyl]piperazine-1-carboxamide

N,N-dimethyl-4-[2-[4-[3-(2-methylpyrrolidin-1-yl)propoxy]phenyl]-2-oxoethyl]piperazine-1-carboxamide (PubChem CID 75306580) has the molecular formula C23H36N4O3 and a molecular weight of 416.57 g/mol. Its IUPAC name is N,N-dimethyl-4-[2-[4-[3-(2-methylpyrrolidin-1-yl)propoxy]phenyl]-2-oxoethyl]piperazine-1-carboxamide.

Molecular Properties

Compound NameN,N-dimethyl-4-[2-[4-[3-(2-methylpyrrolidin-1-yl)propoxy]phenyl]-2-oxoethyl]piperazine-1-carboxamide
PubChem CID75306580
Molecular FormulaC23H36N4O3
Molecular Weight416.57 g/mol
Exact Mass416.28
IUPAC NameN,N-dimethyl-4-[2-[4-[3-(2-methylpyrrolidin-1-yl)propoxy]phenyl]-2-oxoethyl]piperazine-1-carboxamide
SMILESCC1CCCN1CCCOc1ccc(C(=O)CN2CCN(C(=O)N(C)C)CC2)cc1
InChIInChI=1S/C23H36N4O3/c1-19-6-4-11-26(19)12-5-17-30-21-9-7-20(8-10-21)22(28)18-25-13-15-27(16-14-25)23(29)24(2)3/h7-10,19H,4-6,11-18H2,1-3H3
InChIKeyMWNSOTSCSZQZMD-UHFFFAOYSA-N
XLogP2.42
TPSA56.33 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.57
LogP ≤ 52.42
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

2-methylpropyl 4-[2-[4-[3-(2-methylpyrrolidin-1-yl)propoxy]phenyl]-2-oxoethyl]piperazine-1-carboxylate
CID 77446952
(4-fluorophenyl) 4-[2-[4-[3-(2-methylpyrrolidin-1-yl)propoxy]phenyl]-2-oxoethyl]piperazine-1-carboxylate
CID 77446957
1-[2-[4-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]phenyl]-2-oxoethyl]pyrrolidin-2-one;hydrochloride
CID 66847587
methyl 4-[2-[3-methyl-4-[3-(2-methylpyrrolidin-1-yl)propoxy]phenyl]-2-oxoethyl]piperazine-1-carboxylate
CID 77446955
1-[4-[2-[3-fluoro-4-[3-(2-methylpyrrolidin-1-yl)propoxy]phenyl]-2-oxoethyl]piperazin-1-yl]-2-methylpropan-1-one
CID 77430744
ethyl 4-[4-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]phenyl]-4-oxobutanoate
CID 59651969
2-(4-benzoylpiperazin-1-yl)-1-[2-fluoro-4-[3-(2-methylpyrrolidin-1-yl)propoxy]phenyl]ethanone
CID 66847388
4-[3-[(2S)-2-methylpyrrolidin-1-yl]propoxy]aniline
CID 57457557
4-[2-(4-fluorophenyl)-2-oxoethyl]-N,N-dimethylpiperazine-1-carboxamide
CID 110358984
1-(1-methylcyclopropyl)-2-[4-[4-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]phenoxy]piperidin-1-yl]ethanone
CID 135221170
ethyl 4-[4-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]phenoxy]piperidine-1-carboxylate
CID 86298856
2-methyl-1-[3-(4-methylphenoxy)propyl]piperidine
CID 11948033

Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-4-[2-[4-[3-(2-methylpyrrolidin-1-yl)propoxy]phenyl]-2-oxoethyl]piperazine-1-carboxamide?
The IUPAC name of N,N-dimethyl-4-[2-[4-[3-(2-methylpyrrolidin-1-yl)propoxy]phenyl]-2-oxoethyl]piperazine-1-carboxamide (CID 75306580) is N,N-dimethyl-4-[2-[4-[3-(2-methylpyrrolidin-1-yl)propoxy]phenyl]-2-oxoethyl]piperazine-1-carboxamide.
What is the SMILES notation for N,N-dimethyl-4-[2-[4-[3-(2-methylpyrrolidin-1-yl)propoxy]phenyl]-2-oxoethyl]piperazine-1-carboxamide?
The canonical SMILES for N,N-dimethyl-4-[2-[4-[3-(2-methylpyrrolidin-1-yl)propoxy]phenyl]-2-oxoethyl]piperazine-1-carboxamide is CC1CCCN1CCCOc1ccc(C(=O)CN2CCN(C(=O)N(C)C)CC2)cc1.
What is the InChIKey of N,N-dimethyl-4-[2-[4-[3-(2-methylpyrrolidin-1-yl)propoxy]phenyl]-2-oxoethyl]piperazine-1-carboxamide?
The InChIKey is MWNSOTSCSZQZMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H36N4O3/c1-19-6-4-11-26(19)12-5-17-30-21-9-7-20(8-10-21)22(28)18-25-13-15-27(16-14-25)23(29)24(2)3/h7-10,19H,4-6,11-18H2,1-3H3.
What are the key properties of N,N-dimethyl-4-[2-[4-[3-(2-methylpyrrolidin-1-yl)propoxy]phenyl]-2-oxoethyl]piperazine-1-carboxamide?
N,N-dimethyl-4-[2-[4-[3-(2-methylpyrrolidin-1-yl)propoxy]phenyl]-2-oxoethyl]piperazine-1-carboxamide has a molecular weight of 416.57 g/mol, XLogP of 2.42, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-4-[2-[4-[3-(2-methylpyrrolidin-1-yl)propoxy]phenyl]-2-oxoethyl]piperazine-1-carboxamide is sourced from PubChem (CID 75306580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).