4-(aminomethyl)-N-[2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]oxane-4-carboxamide

C20H31N3O3 — CID 120937948

IUPAC4-(aminomethyl)-N-[2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]oxane-4-carboxamide
SMILESCOc1ccccc1C(CNC(=O)C1(CN)CCOCC1)N1CCCC1
InChIInChI=1S/C20H31N3O3/c1-25-18-7-3-2-6-16(18)17(23-10-4-5-11-23)14-22-19(24)20(15-21)8-12-26-13-9-20/h2-3,6-7,17H,4-5,8-15,21H2,1H3,(H,22,24)
InChIKeyJYURXBDAVCRCSN-UHFFFAOYSA-N
MW361.49 g/mol
LogP1.70
Rot. Bonds7

About 4-(aminomethyl)-N-[2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]oxane-4-carboxamide

4-(aminomethyl)-N-[2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]oxane-4-carboxamide (PubChem CID 120937948) has the molecular formula C20H31N3O3 and a molecular weight of 361.49 g/mol. Its IUPAC name is 4-(aminomethyl)-N-[2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]oxane-4-carboxamide.

Molecular Properties

Compound Name4-(aminomethyl)-N-[2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]oxane-4-carboxamide
PubChem CID120937948
Molecular FormulaC20H31N3O3
Molecular Weight361.49 g/mol
Exact Mass361.24
IUPAC Name4-(aminomethyl)-N-[2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]oxane-4-carboxamide
SMILESCOc1ccccc1C(CNC(=O)C1(CN)CCOCC1)N1CCCC1
InChIInChI=1S/C20H31N3O3/c1-25-18-7-3-2-6-16(18)17(23-10-4-5-11-23)14-22-19(24)20(15-21)8-12-26-13-9-20/h2-3,6-7,17H,4-5,8-15,21H2,1H3,(H,22,24)
InChIKeyJYURXBDAVCRCSN-UHFFFAOYSA-N
XLogP1.70
TPSA76.82 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.49
LogP ≤ 51.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-amino-N-[2-(2-methoxyphenyl)-2-piperidin-1-ylethyl]cyclohexane-1-carboxamide;dihydrochloride
CID 119849343
1-N-[(2R)-2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-1-N',1-N'-dimethylcyclopropane-1,1-dicarboxamide
CID 100728103
4-(methoxymethyl)-N-[2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]piperidine-4-carboxamide
CID 120639875
4-(methoxymethyl)-N-[2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]piperidine-4-carboxamide;dihydrochloride
CID 120639874
4-(aminomethyl)-N-(2-morpholin-4-yl-2-phenylethyl)oxane-4-carboxamide;dihydrochloride
CID 120939367
4-(aminomethyl)-N-[1-(2-methoxyphenyl)ethyl]oxane-4-carboxamide
CID 115439459
1-[2-(2-methoxyphenyl)-2-piperidin-1-ylethyl]-3-(oxan-4-yl)urea
CID 110622092
1-[2-(2-methoxyphenyl)-2-morpholin-4-ylethyl]-3-(2-methylpropyl)urea
CID 110622101
1-[[4-(dimethylamino)oxan-4-yl]methyl]-3-[2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-methylguanidine
CID 111784911
N-[(2S)-2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]cyclobutanecarboxamide
CID 30522180
4-(aminomethyl)-N-[[1-(2-methoxyphenyl)cyclopentyl]methyl]oxane-4-carboxamide;hydrochloride
CID 120927497
1-(2-methoxyphenyl)-3-[2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]urea
CID 17497858

Frequently Asked Questions

What is the IUPAC name of 4-(aminomethyl)-N-[2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]oxane-4-carboxamide?
The IUPAC name of 4-(aminomethyl)-N-[2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]oxane-4-carboxamide (CID 120937948) is 4-(aminomethyl)-N-[2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]oxane-4-carboxamide.
What is the SMILES notation for 4-(aminomethyl)-N-[2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]oxane-4-carboxamide?
The canonical SMILES for 4-(aminomethyl)-N-[2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]oxane-4-carboxamide is COc1ccccc1C(CNC(=O)C1(CN)CCOCC1)N1CCCC1.
What is the InChIKey of 4-(aminomethyl)-N-[2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]oxane-4-carboxamide?
The InChIKey is JYURXBDAVCRCSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31N3O3/c1-25-18-7-3-2-6-16(18)17(23-10-4-5-11-23)14-22-19(24)20(15-21)8-12-26-13-9-20/h2-3,6-7,17H,4-5,8-15,21H2,1H3,(H,22,24).
What are the key properties of 4-(aminomethyl)-N-[2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]oxane-4-carboxamide?
4-(aminomethyl)-N-[2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]oxane-4-carboxamide has a molecular weight of 361.49 g/mol, XLogP of 1.70, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(aminomethyl)-N-[2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]oxane-4-carboxamide is sourced from PubChem (CID 120937948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).