4-(3-methylphenyl)-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]oxane-4-carboxamide

C25H32N2O3 — CID 100680832

IUPAC4-(3-methylphenyl)-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]oxane-4-carboxamide
SMILESCc1cccc(C2(C(=O)Nc3ccc(OCCN4CCCC4)cc3)CCOCC2)c1
InChIInChI=1S/C25H32N2O3/c1-20-5-4-6-21(19-20)25(11-16-29-17-12-25)24(28)26-22-7-9-23(10-8-22)30-18-15-27-13-2-3-14-27/h4-10,19H,2-3,11-18H2,1H3,(H,26,28)
InChIKeyQGWUNTBFTNHQNB-UHFFFAOYSA-N
MW408.54 g/mol
LogP4.16
Rot. Bonds7

About 4-(3-methylphenyl)-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]oxane-4-carboxamide

4-(3-methylphenyl)-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]oxane-4-carboxamide (PubChem CID 100680832) has the molecular formula C25H32N2O3 and a molecular weight of 408.54 g/mol. Its IUPAC name is 4-(3-methylphenyl)-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]oxane-4-carboxamide.

Molecular Properties

Compound Name4-(3-methylphenyl)-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]oxane-4-carboxamide
PubChem CID100680832
Molecular FormulaC25H32N2O3
Molecular Weight408.54 g/mol
Exact Mass408.24
IUPAC Name4-(3-methylphenyl)-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]oxane-4-carboxamide
SMILESCc1cccc(C2(C(=O)Nc3ccc(OCCN4CCCC4)cc3)CCOCC2)c1
InChIInChI=1S/C25H32N2O3/c1-20-5-4-6-21(19-20)25(11-16-29-17-12-25)24(28)26-22-7-9-23(10-8-22)30-18-15-27-13-2-3-14-27/h4-10,19H,2-3,11-18H2,1H3,(H,26,28)
InChIKeyQGWUNTBFTNHQNB-UHFFFAOYSA-N
XLogP4.16
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.54
LogP ≤ 54.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-(3-methylphenyl)-N-[4-[3-[(2S)-2-methylpiperidin-1-yl]propoxy]phenyl]oxane-4-carboxamide
CID 100681078
4-phenyl-N-[4-(3-piperidin-1-ylpropoxy)phenyl]oxane-4-carboxamide
CID 100679278
N-[4-[2-(azepan-1-yl)ethoxy]phenyl]-4-(4-fluorophenyl)oxane-4-carboxamide
CID 100683600
N-[4-[2-(azepan-1-yl)ethoxy]phenyl]-1-phenylcyclohexane-1-carboxamide
CID 100669515
4-(2,4-dichlorophenyl)-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]oxane-4-carboxamide
CID 100686326
N-[4-[2-[(3S,5S)-3,5-dimethylpiperidin-1-yl]ethoxy]phenyl]-4-phenyloxane-4-carboxamide
CID 100679219
N-[4-[2-[(3S,5S)-3,5-dimethylpiperidin-1-yl]ethoxy]phenyl]-4-(4-methylphenyl)oxane-4-carboxamide
CID 100681752
1-(4-chlorophenyl)-N-[4-(2-morpholin-4-ylethoxy)phenyl]cyclopentane-1-carboxamide
CID 100665527
N-[4-[3-(azepan-1-yl)propoxy]phenyl]-1-phenylcyclopentane-1-carboxamide
CID 100658483
N-[4-[3-[(2S)-2-methylpiperidin-1-yl]propoxy]phenyl]-4-phenyloxane-4-carboxamide
CID 100679341
N-[4-[2-(dimethylamino)ethoxy]phenyl]-4-(4-methylphenyl)oxane-4-carboxamide
CID 99082650
4-(2,4-dichlorophenyl)-N-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]oxane-4-carboxamide
CID 100686497

Frequently Asked Questions

What is the IUPAC name of 4-(3-methylphenyl)-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]oxane-4-carboxamide?
The IUPAC name of 4-(3-methylphenyl)-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]oxane-4-carboxamide (CID 100680832) is 4-(3-methylphenyl)-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]oxane-4-carboxamide.
What is the SMILES notation for 4-(3-methylphenyl)-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]oxane-4-carboxamide?
The canonical SMILES for 4-(3-methylphenyl)-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]oxane-4-carboxamide is Cc1cccc(C2(C(=O)Nc3ccc(OCCN4CCCC4)cc3)CCOCC2)c1.
What is the InChIKey of 4-(3-methylphenyl)-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]oxane-4-carboxamide?
The InChIKey is QGWUNTBFTNHQNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32N2O3/c1-20-5-4-6-21(19-20)25(11-16-29-17-12-25)24(28)26-22-7-9-23(10-8-22)30-18-15-27-13-2-3-14-27/h4-10,19H,2-3,11-18H2,1H3,(H,26,28).
What are the key properties of 4-(3-methylphenyl)-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]oxane-4-carboxamide?
4-(3-methylphenyl)-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]oxane-4-carboxamide has a molecular weight of 408.54 g/mol, XLogP of 4.16, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-methylphenyl)-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]oxane-4-carboxamide is sourced from PubChem (CID 100680832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).