4-(aminomethyl)-N-(3-pyrrolidin-1-ylphenyl)oxane-4-carboxamide;dihydrochloride

C17H27Cl2N3O2 — CID 120939637

IUPAC4-(aminomethyl)-N-(3-pyrrolidin-1-ylphenyl)oxane-4-carboxamide;dihydrochloride
SMILESCl.Cl.NCC1(C(=O)Nc2cccc(N3CCCC3)c2)CCOCC1
InChIInChI=1S/C17H25N3O2.2ClH/c18-13-17(6-10-22-11-7-17)16(21)19-14-4-3-5-15(12-14)20-8-1-2-9-20;;/h3-5,12H,1-2,6-11,13,18H2,(H,19,21);2*1H
InChIKeyWAOHTQUZPFLWHB-UHFFFAOYSA-N
MW376.33 g/mol
LogP2.82
Rot. Bonds4

About 4-(aminomethyl)-N-(3-pyrrolidin-1-ylphenyl)oxane-4-carboxamide;dihydrochloride

4-(aminomethyl)-N-(3-pyrrolidin-1-ylphenyl)oxane-4-carboxamide;dihydrochloride (PubChem CID 120939637) has the molecular formula C17H27Cl2N3O2 and a molecular weight of 376.33 g/mol. Its IUPAC name is 4-(aminomethyl)-N-(3-pyrrolidin-1-ylphenyl)oxane-4-carboxamide;dihydrochloride.

Molecular Properties

Compound Name4-(aminomethyl)-N-(3-pyrrolidin-1-ylphenyl)oxane-4-carboxamide;dihydrochloride
PubChem CID120939637
Molecular FormulaC17H27Cl2N3O2
Molecular Weight376.33 g/mol
Exact Mass375.15
IUPAC Name4-(aminomethyl)-N-(3-pyrrolidin-1-ylphenyl)oxane-4-carboxamide;dihydrochloride
SMILESCl.Cl.NCC1(C(=O)Nc2cccc(N3CCCC3)c2)CCOCC1
InChIInChI=1S/C17H25N3O2.2ClH/c18-13-17(6-10-22-11-7-17)16(21)19-14-4-3-5-15(12-14)20-8-1-2-9-20;;/h3-5,12H,1-2,6-11,13,18H2,(H,19,21);2*1H
InChIKeyWAOHTQUZPFLWHB-UHFFFAOYSA-N
XLogP2.82
TPSA67.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.33
LogP ≤ 52.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-(aminomethyl)-N-[3-(2-oxopyrrolidin-1-yl)phenyl]oxane-4-carboxamide;hydrochloride
CID 120919820
1-amino-N-(3-pyrrolidin-1-ylphenyl)cyclopentane-1-carboxamide;dihydrochloride
CID 119857471
4-(aminomethyl)-N-[3-(cyclopropanecarbonylamino)phenyl]oxane-4-carboxamide;hydrochloride
CID 120922415
4-(aminomethyl)-N-[3-(methoxymethyl)phenyl]oxane-4-carboxamide;hydrochloride
CID 120924113
4-(aminomethyl)-N-[4-(phenylcarbamoylamino)phenyl]oxane-4-carboxamide;hydrochloride
CID 120920865
4-(aminomethyl)-N-[3-[methyl(propan-2-yl)amino]phenyl]oxane-4-carboxamide
CID 120941565
1-[[3-[[4-(aminomethyl)oxane-4-carbonyl]amino]phenyl]methyl]pyrrolidine-2-carboxamide;dihydrochloride
CID 120939593
4-(aminomethyl)-N-[4-(2-pyrrolidin-1-ylethyl)phenyl]oxane-4-carboxamide;dihydrochloride
CID 120939965
4-(aminomethyl)-N-[3-(diethylaminomethyl)phenyl]oxane-4-carboxamide;dihydrochloride
CID 120939342
methyl 2-[[3-[[4-(aminomethyl)oxane-4-carbonyl]amino]phenyl]methylsulfanyl]acetate;hydrochloride
CID 120931267
4-(aminomethyl)-N-[3-(trifluoromethoxy)phenyl]oxane-4-carboxamide
CID 120921235
2-amino-N-[3-(azepan-1-yl)phenyl]acetamide
CID 119892163

Frequently Asked Questions

What is the IUPAC name of 4-(aminomethyl)-N-(3-pyrrolidin-1-ylphenyl)oxane-4-carboxamide;dihydrochloride?
The IUPAC name of 4-(aminomethyl)-N-(3-pyrrolidin-1-ylphenyl)oxane-4-carboxamide;dihydrochloride (CID 120939637) is 4-(aminomethyl)-N-(3-pyrrolidin-1-ylphenyl)oxane-4-carboxamide;dihydrochloride.
What is the SMILES notation for 4-(aminomethyl)-N-(3-pyrrolidin-1-ylphenyl)oxane-4-carboxamide;dihydrochloride?
The canonical SMILES for 4-(aminomethyl)-N-(3-pyrrolidin-1-ylphenyl)oxane-4-carboxamide;dihydrochloride is Cl.Cl.NCC1(C(=O)Nc2cccc(N3CCCC3)c2)CCOCC1.
What is the InChIKey of 4-(aminomethyl)-N-(3-pyrrolidin-1-ylphenyl)oxane-4-carboxamide;dihydrochloride?
The InChIKey is WAOHTQUZPFLWHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25N3O2.2ClH/c18-13-17(6-10-22-11-7-17)16(21)19-14-4-3-5-15(12-14)20-8-1-2-9-20;;/h3-5,12H,1-2,6-11,13,18H2,(H,19,21);2*1H.
What are the key properties of 4-(aminomethyl)-N-(3-pyrrolidin-1-ylphenyl)oxane-4-carboxamide;dihydrochloride?
4-(aminomethyl)-N-(3-pyrrolidin-1-ylphenyl)oxane-4-carboxamide;dihydrochloride has a molecular weight of 376.33 g/mol, XLogP of 2.82, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(aminomethyl)-N-(3-pyrrolidin-1-ylphenyl)oxane-4-carboxamide;dihydrochloride is sourced from PubChem (CID 120939637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).