1-[(1-benzylpyrrol-2-yl)methyl-(3-methoxypropyl)amino]hex-5-en-2-ol

C22H32N2O2 — CID 42794651

IUPAC1-[(1-benzylpyrrol-2-yl)methyl-(3-methoxypropyl)amino]hex-5-en-2-ol
SMILESC=CCCC(O)CN(CCCOC)Cc1cccn1Cc1ccccc1
InChIInChI=1S/C22H32N2O2/c1-3-4-13-22(25)19-23(14-9-16-26-2)18-21-12-8-15-24(21)17-20-10-6-5-7-11-20/h3,5-8,10-12,15,22,25H,1,4,9,13-14,16-19H2,2H3
InChIKeyOAAGCNCADNFWNR-UHFFFAOYSA-N
MW356.51 g/mol
LogP3.70
Rot. Bonds13

About 1-[(1-benzylpyrrol-2-yl)methyl-(3-methoxypropyl)amino]hex-5-en-2-ol

1-[(1-benzylpyrrol-2-yl)methyl-(3-methoxypropyl)amino]hex-5-en-2-ol (PubChem CID 42794651) has the molecular formula C22H32N2O2 and a molecular weight of 356.51 g/mol. Its IUPAC name is 1-[(1-benzylpyrrol-2-yl)methyl-(3-methoxypropyl)amino]hex-5-en-2-ol.

Molecular Properties

Compound Name1-[(1-benzylpyrrol-2-yl)methyl-(3-methoxypropyl)amino]hex-5-en-2-ol
PubChem CID42794651
Molecular FormulaC22H32N2O2
Molecular Weight356.51 g/mol
Exact Mass356.25
IUPAC Name1-[(1-benzylpyrrol-2-yl)methyl-(3-methoxypropyl)amino]hex-5-en-2-ol
SMILESC=CCCC(O)CN(CCCOC)Cc1cccn1Cc1ccccc1
InChIInChI=1S/C22H32N2O2/c1-3-4-13-22(25)19-23(14-9-16-26-2)18-21-12-8-15-24(21)17-20-10-6-5-7-11-20/h3,5-8,10-12,15,22,25H,1,4,9,13-14,16-19H2,2H3
InChIKeyOAAGCNCADNFWNR-UHFFFAOYSA-N
XLogP3.70
TPSA37.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.51
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2R)-1-[2-methoxyethyl-[[1-[(3-methoxyphenyl)methyl]pyrrol-2-yl]methyl]amino]hex-5-en-2-ol
CID 7415804
1-[benzyl-[[1-[(4-tert-butylphenyl)methyl]pyrrol-2-yl]methyl]amino]hex-5-en-2-ol
CID 42794802
1-[[1-[(4-tert-butylphenyl)methyl]pyrrol-2-yl]methyl-(3-methoxypropyl)amino]pentan-2-ol
CID 42794831
(2R)-1-[(1-benzylpyrrol-2-yl)methyl-(3-methoxypropyl)amino]-3-(furan-2-ylmethoxy)propan-2-ol
CID 7202218
(2R)-1-[(4-fluorophenyl)methyl-(3-methoxypropyl)amino]hex-5-en-2-ol
CID 93147090
1-[[1-[(4-fluorophenyl)methyl]pyrrol-2-yl]methyl-(2-methoxyethyl)amino]-3-prop-2-enoxypropan-2-ol
CID 42666530
(2R)-1-[[1-[(4-fluorophenyl)methyl]pyrrol-2-yl]methyl-(2-methoxyethyl)amino]pentan-2-ol
CID 93116158
N-[(1-benzylpyrrol-2-yl)methyl]-3-methoxy-N-[(4-methylphenyl)methyl]propan-1-amine
CID 7226372
(2S)-1-[(4-methoxyphenyl)methyl-(3-methoxypropyl)amino]hex-5-en-2-ol
CID 93160585
1-[(1-benzylpyrrol-2-yl)methyl-(3-methylbutyl)amino]butan-2-ol
CID 42794643
1-[[1-[(4-tert-butylphenyl)methyl]pyrrol-2-yl]methyl-(2-methoxyethyl)amino]pentan-2-ol
CID 46128305
[(2R)-3-[(1-benzylpyrrol-2-yl)methyl-(2-methoxyethyl)amino]-2-hydroxypropyl] butanoate
CID 7418940

Frequently Asked Questions

What is the IUPAC name of 1-[(1-benzylpyrrol-2-yl)methyl-(3-methoxypropyl)amino]hex-5-en-2-ol?
The IUPAC name of 1-[(1-benzylpyrrol-2-yl)methyl-(3-methoxypropyl)amino]hex-5-en-2-ol (CID 42794651) is 1-[(1-benzylpyrrol-2-yl)methyl-(3-methoxypropyl)amino]hex-5-en-2-ol.
What is the SMILES notation for 1-[(1-benzylpyrrol-2-yl)methyl-(3-methoxypropyl)amino]hex-5-en-2-ol?
The canonical SMILES for 1-[(1-benzylpyrrol-2-yl)methyl-(3-methoxypropyl)amino]hex-5-en-2-ol is C=CCCC(O)CN(CCCOC)Cc1cccn1Cc1ccccc1.
What is the InChIKey of 1-[(1-benzylpyrrol-2-yl)methyl-(3-methoxypropyl)amino]hex-5-en-2-ol?
The InChIKey is OAAGCNCADNFWNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32N2O2/c1-3-4-13-22(25)19-23(14-9-16-26-2)18-21-12-8-15-24(21)17-20-10-6-5-7-11-20/h3,5-8,10-12,15,22,25H,1,4,9,13-14,16-19H2,2H3.
What are the key properties of 1-[(1-benzylpyrrol-2-yl)methyl-(3-methoxypropyl)amino]hex-5-en-2-ol?
1-[(1-benzylpyrrol-2-yl)methyl-(3-methoxypropyl)amino]hex-5-en-2-ol has a molecular weight of 356.51 g/mol, XLogP of 3.70, 13 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1-benzylpyrrol-2-yl)methyl-(3-methoxypropyl)amino]hex-5-en-2-ol is sourced from PubChem (CID 42794651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).