1-[furan-2-ylmethyl-[(1-methylpyrrol-2-yl)methyl]amino]-3-prop-2-ynoxypropan-2-ol

C17H22N2O3 — CID 24713995

IUPAC1-[furan-2-ylmethyl-[(1-methylpyrrol-2-yl)methyl]amino]-3-prop-2-ynoxypropan-2-ol
SMILESC#CCOCC(O)CN(Cc1ccco1)Cc1cccn1C
InChIInChI=1S/C17H22N2O3/c1-3-9-21-14-16(20)12-19(13-17-7-5-10-22-17)11-15-6-4-8-18(15)2/h1,4-8,10,16,20H,9,11-14H2,2H3
InChIKeyKTJFXQWRWJGLGN-UHFFFAOYSA-N
MW302.37 g/mol
LogP1.63
Rot. Bonds9

About 1-[furan-2-ylmethyl-[(1-methylpyrrol-2-yl)methyl]amino]-3-prop-2-ynoxypropan-2-ol

1-[furan-2-ylmethyl-[(1-methylpyrrol-2-yl)methyl]amino]-3-prop-2-ynoxypropan-2-ol (PubChem CID 24713995) has the molecular formula C17H22N2O3 and a molecular weight of 302.37 g/mol. Its IUPAC name is 1-[furan-2-ylmethyl-[(1-methylpyrrol-2-yl)methyl]amino]-3-prop-2-ynoxypropan-2-ol.

Molecular Properties

Compound Name1-[furan-2-ylmethyl-[(1-methylpyrrol-2-yl)methyl]amino]-3-prop-2-ynoxypropan-2-ol
PubChem CID24713995
Molecular FormulaC17H22N2O3
Molecular Weight302.37 g/mol
Exact Mass302.16
IUPAC Name1-[furan-2-ylmethyl-[(1-methylpyrrol-2-yl)methyl]amino]-3-prop-2-ynoxypropan-2-ol
SMILESC#CCOCC(O)CN(Cc1ccco1)Cc1cccn1C
InChIInChI=1S/C17H22N2O3/c1-3-9-21-14-16(20)12-19(13-17-7-5-10-22-17)11-15-6-4-8-18(15)2/h1,4-8,10,16,20H,9,11-14H2,2H3
InChIKeyKTJFXQWRWJGLGN-UHFFFAOYSA-N
XLogP1.63
TPSA50.77 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.37
LogP ≤ 51.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

(2S)-1-[furan-2-ylmethyl-[(1-methylpyrrol-2-yl)methyl]amino]-3-phenylmethoxypropan-2-ol
CID 93161997
1-(4-chlorophenoxy)-3-[furan-2-ylmethyl-[(1-methylpyrrol-2-yl)methyl]amino]propan-2-ol
CID 42837034
1-(furan-2-ylmethoxy)-3-[3-methylbutyl-[(1-methylpyrrol-2-yl)methyl]amino]propan-2-ol
CID 24715644
(2S)-1-[furan-2-ylmethyl-[(3-methyl-5-phenoxy-1-phenylpyrazol-4-yl)methyl]amino]-3-prop-2-ynoxypropan-2-ol
CID 93220021
(2S)-1-[(3-ethyl-5-phenoxy-1-phenylpyrazol-4-yl)methyl-(furan-2-ylmethyl)amino]-3-prop-2-ynoxypropan-2-ol
CID 93224493
2-[[furan-2-ylmethyl-(2-hydroxy-3-prop-2-ynoxypropyl)amino]methyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one
CID 42839852
(2S)-1-[furan-2-ylmethyl(2-methylpropyl)amino]-3-(2-methylpropoxy)propan-2-ol
CID 93161246
(2S)-1-[(1-benzylpyrrol-2-yl)methyl-(2-methylpropyl)amino]-3-prop-2-ynoxypropan-2-ol
CID 7362396
(2R)-1-ethoxy-3-[furan-2-ylmethyl-[(1-methyl-5-phenoxy-3-phenylpyrazol-4-yl)methyl]amino]propan-2-ol
CID 93219965
1-[(1-benzylpyrrol-2-yl)methyl-prop-2-enylamino]-3-prop-2-ynoxypropan-2-ol
CID 42794671
1-[benzyl(furan-2-ylmethyl)amino]-3-prop-2-enoxypropan-2-ol
CID 24713252
(2R)-1-[(4-fluorophenyl)methyl-(furan-2-ylmethyl)amino]-3-(furan-2-ylmethoxy)propan-2-ol
CID 93164063

Frequently Asked Questions

What is the IUPAC name of 1-[furan-2-ylmethyl-[(1-methylpyrrol-2-yl)methyl]amino]-3-prop-2-ynoxypropan-2-ol?
The IUPAC name of 1-[furan-2-ylmethyl-[(1-methylpyrrol-2-yl)methyl]amino]-3-prop-2-ynoxypropan-2-ol (CID 24713995) is 1-[furan-2-ylmethyl-[(1-methylpyrrol-2-yl)methyl]amino]-3-prop-2-ynoxypropan-2-ol.
What is the SMILES notation for 1-[furan-2-ylmethyl-[(1-methylpyrrol-2-yl)methyl]amino]-3-prop-2-ynoxypropan-2-ol?
The canonical SMILES for 1-[furan-2-ylmethyl-[(1-methylpyrrol-2-yl)methyl]amino]-3-prop-2-ynoxypropan-2-ol is C#CCOCC(O)CN(Cc1ccco1)Cc1cccn1C.
What is the InChIKey of 1-[furan-2-ylmethyl-[(1-methylpyrrol-2-yl)methyl]amino]-3-prop-2-ynoxypropan-2-ol?
The InChIKey is KTJFXQWRWJGLGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N2O3/c1-3-9-21-14-16(20)12-19(13-17-7-5-10-22-17)11-15-6-4-8-18(15)2/h1,4-8,10,16,20H,9,11-14H2,2H3.
What are the key properties of 1-[furan-2-ylmethyl-[(1-methylpyrrol-2-yl)methyl]amino]-3-prop-2-ynoxypropan-2-ol?
1-[furan-2-ylmethyl-[(1-methylpyrrol-2-yl)methyl]amino]-3-prop-2-ynoxypropan-2-ol has a molecular weight of 302.37 g/mol, XLogP of 1.63, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[furan-2-ylmethyl-[(1-methylpyrrol-2-yl)methyl]amino]-3-prop-2-ynoxypropan-2-ol is sourced from PubChem (CID 24713995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).