4-(aminomethyl)-N-[(4-pyrrolidin-1-yloxan-4-yl)methyl]oxane-4-carboxamide

C17H31N3O3 — CID 120941156

IUPAC4-(aminomethyl)-N-[(4-pyrrolidin-1-yloxan-4-yl)methyl]oxane-4-carboxamide
SMILESNCC1(C(=O)NCC2(N3CCCC3)CCOCC2)CCOCC1
InChIInChI=1S/C17H31N3O3/c18-13-16(3-9-22-10-4-16)15(21)19-14-17(5-11-23-12-6-17)20-7-1-2-8-20/h1-14,18H2,(H,19,21)
InChIKeyGWQMCRHAMTUEKH-UHFFFAOYSA-N
MW325.45 g/mol
LogP0.50
Rot. Bonds5

About 4-(aminomethyl)-N-[(4-pyrrolidin-1-yloxan-4-yl)methyl]oxane-4-carboxamide

4-(aminomethyl)-N-[(4-pyrrolidin-1-yloxan-4-yl)methyl]oxane-4-carboxamide (PubChem CID 120941156) has the molecular formula C17H31N3O3 and a molecular weight of 325.45 g/mol. Its IUPAC name is 4-(aminomethyl)-N-[(4-pyrrolidin-1-yloxan-4-yl)methyl]oxane-4-carboxamide.

Molecular Properties

Compound Name4-(aminomethyl)-N-[(4-pyrrolidin-1-yloxan-4-yl)methyl]oxane-4-carboxamide
PubChem CID120941156
Molecular FormulaC17H31N3O3
Molecular Weight325.45 g/mol
Exact Mass325.24
IUPAC Name4-(aminomethyl)-N-[(4-pyrrolidin-1-yloxan-4-yl)methyl]oxane-4-carboxamide
SMILESNCC1(C(=O)NCC2(N3CCCC3)CCOCC2)CCOCC1
InChIInChI=1S/C17H31N3O3/c18-13-16(3-9-22-10-4-16)15(21)19-14-17(5-11-23-12-6-17)20-7-1-2-8-20/h1-14,18H2,(H,19,21)
InChIKeyGWQMCRHAMTUEKH-UHFFFAOYSA-N
XLogP0.50
TPSA76.82 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.45
LogP ≤ 50.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

4-(aminomethyl)-N-[(1-thiomorpholin-4-ylcyclohexyl)methyl]oxane-4-carboxamide
CID 120941832
4-(aminomethyl)-N-[(1-thiomorpholin-4-ylcyclohexyl)methyl]oxane-4-carboxamide;dihydrochloride
CID 120941831
1-amino-N-[(4-piperidin-1-yloxan-4-yl)methyl]cyclopropane-1-carboxamide;dihydrochloride
CID 119886673
4-(aminomethyl)-N-(2-piperidin-1-ylethyl)oxane-4-carboxamide;dihydrochloride
CID 120938295
4-(aminomethyl)-N-[(2-methylthiolan-2-yl)methyl]oxane-4-carboxamide
CID 113310160
(2S)-2-amino-N-[(4-piperidin-1-yloxan-4-yl)methyl]butanamide
CID 119886716
4-(aminomethyl)oxane-4-carbohydrazide
CID 115439594
4-(aminomethyl)-N-[[1-(2-methylpropyl)cyclopropyl]methyl]oxane-4-carboxamide
CID 120937401
4-(aminomethyl)-N-[2-(2-methylpiperidin-1-yl)ethyl]oxane-4-carboxamide
CID 120939231
4-(aminomethyl)-N-[(1-phenylcyclopentyl)methyl]oxane-4-carboxamide
CID 120920461
4-(aminomethyl)-N-[(1-phenylcyclobutyl)methyl]oxane-4-carboxamide
CID 120920624
4-(aminomethyl)-N-(2-methyl-2-morpholin-4-ylpropyl)oxane-4-carboxamide
CID 115439421

Frequently Asked Questions

What is the IUPAC name of 4-(aminomethyl)-N-[(4-pyrrolidin-1-yloxan-4-yl)methyl]oxane-4-carboxamide?
The IUPAC name of 4-(aminomethyl)-N-[(4-pyrrolidin-1-yloxan-4-yl)methyl]oxane-4-carboxamide (CID 120941156) is 4-(aminomethyl)-N-[(4-pyrrolidin-1-yloxan-4-yl)methyl]oxane-4-carboxamide.
What is the SMILES notation for 4-(aminomethyl)-N-[(4-pyrrolidin-1-yloxan-4-yl)methyl]oxane-4-carboxamide?
The canonical SMILES for 4-(aminomethyl)-N-[(4-pyrrolidin-1-yloxan-4-yl)methyl]oxane-4-carboxamide is NCC1(C(=O)NCC2(N3CCCC3)CCOCC2)CCOCC1.
What is the InChIKey of 4-(aminomethyl)-N-[(4-pyrrolidin-1-yloxan-4-yl)methyl]oxane-4-carboxamide?
The InChIKey is GWQMCRHAMTUEKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H31N3O3/c18-13-16(3-9-22-10-4-16)15(21)19-14-17(5-11-23-12-6-17)20-7-1-2-8-20/h1-14,18H2,(H,19,21).
What are the key properties of 4-(aminomethyl)-N-[(4-pyrrolidin-1-yloxan-4-yl)methyl]oxane-4-carboxamide?
4-(aminomethyl)-N-[(4-pyrrolidin-1-yloxan-4-yl)methyl]oxane-4-carboxamide has a molecular weight of 325.45 g/mol, XLogP of 0.50, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(aminomethyl)-N-[(4-pyrrolidin-1-yloxan-4-yl)methyl]oxane-4-carboxamide is sourced from PubChem (CID 120941156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).