(1S)-1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)-N-[(3-ethoxy-4-phenylmethoxyphenyl)methyl]ethanamine

C23H28N4O2 — CID 51941240

IUPAC(1S)-1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)-N-[(3-ethoxy-4-phenylmethoxyphenyl)methyl]ethanamine
SMILESCCOc1cc(CN[C@@H](C)c2nnc3n2CCC3)ccc1OCc1ccccc1
InChIInChI=1S/C23H28N4O2/c1-3-28-21-14-19(11-12-20(21)29-16-18-8-5-4-6-9-18)15-24-17(2)23-26-25-22-10-7-13-27(22)23/h4-6,8-9,11-12,14,17,24H,3,7,10,13,15-16H2,1-2H3/t17-/m0/s1
InChIKeyVWNSRSBNOLTVMI-KRWDZBQOSA-N
MW392.50 g/mol
LogP4.05
Rot. Bonds9

About (1S)-1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)-N-[(3-ethoxy-4-phenylmethoxyphenyl)methyl]ethanamine

(1S)-1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)-N-[(3-ethoxy-4-phenylmethoxyphenyl)methyl]ethanamine (PubChem CID 51941240) has the molecular formula C23H28N4O2 and a molecular weight of 392.50 g/mol. Its IUPAC name is (1S)-1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)-N-[(3-ethoxy-4-phenylmethoxyphenyl)methyl]ethanamine.

Molecular Properties

Compound Name(1S)-1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)-N-[(3-ethoxy-4-phenylmethoxyphenyl)methyl]ethanamine
PubChem CID51941240
Molecular FormulaC23H28N4O2
Molecular Weight392.50 g/mol
Exact Mass392.22
IUPAC Name(1S)-1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)-N-[(3-ethoxy-4-phenylmethoxyphenyl)methyl]ethanamine
SMILESCCOc1cc(CN[C@@H](C)c2nnc3n2CCC3)ccc1OCc1ccccc1
InChIInChI=1S/C23H28N4O2/c1-3-28-21-14-19(11-12-20(21)29-16-18-8-5-4-6-9-18)15-24-17(2)23-26-25-22-10-7-13-27(22)23/h4-6,8-9,11-12,14,17,24H,3,7,10,13,15-16H2,1-2H3/t17-/m0/s1
InChIKeyVWNSRSBNOLTVMI-KRWDZBQOSA-N
XLogP4.05
TPSA61.20 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.50
LogP ≤ 54.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (1S)-1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)-N-[(3-ethoxy-4-phenylmethoxyphenyl)methyl]ethanamine with MolForge

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Related Compounds

N-[(3-ethoxy-4-phenylmethoxyphenyl)methyl]butan-2-amine;hydrochloride
CID 17291399
(1R)-N-[[3-(pyridin-2-ylmethoxy)phenyl]methyl]-1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethanamine
CID 95282173
N-[(3-ethoxy-4-phenylmethoxyphenyl)methyl]-1-(4-methylpiperazin-1-yl)propan-2-amine
CID 119125069
(1S)-N-[[2-chloro-6-[(3-methoxyphenyl)methoxy]phenyl]methyl]-1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)ethanamine
CID 97261638
1-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)-N-(thiophen-3-ylmethyl)ethanamine
CID 71929315
N-(pyridin-3-ylmethyl)-1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethanamine
CID 43426023
(1R)-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-1-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)ethanamine
CID 96510770
N-[[4-[(6-chloro-3-pyridinyl)methoxy]-3-ethoxyphenyl]methyl]-1-phenylethanamine;dihydrochloride
CID 17055804
2-[[1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)ethylamino]methyl]-6-methoxyphenol
CID 43748147
N-[[3-ethoxy-4-(thiophen-2-ylmethoxy)phenyl]methyl]-1-phenylethanamine
CID 4722179
N-[(4-butoxy-3-ethoxyphenyl)methyl]-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethanamine
CID 119164163
N-[(2,6-difluorophenyl)methyl]-1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)ethanamine
CID 43748063

Frequently Asked Questions

What is the IUPAC name of (1S)-1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)-N-[(3-ethoxy-4-phenylmethoxyphenyl)methyl]ethanamine?
The IUPAC name of (1S)-1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)-N-[(3-ethoxy-4-phenylmethoxyphenyl)methyl]ethanamine (CID 51941240) is (1S)-1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)-N-[(3-ethoxy-4-phenylmethoxyphenyl)methyl]ethanamine.
What is the SMILES notation for (1S)-1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)-N-[(3-ethoxy-4-phenylmethoxyphenyl)methyl]ethanamine?
The canonical SMILES for (1S)-1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)-N-[(3-ethoxy-4-phenylmethoxyphenyl)methyl]ethanamine is CCOc1cc(CN[C@@H](C)c2nnc3n2CCC3)ccc1OCc1ccccc1.
What is the InChIKey of (1S)-1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)-N-[(3-ethoxy-4-phenylmethoxyphenyl)methyl]ethanamine?
The InChIKey is VWNSRSBNOLTVMI-KRWDZBQOSA-N. The full InChI is InChI=1S/C23H28N4O2/c1-3-28-21-14-19(11-12-20(21)29-16-18-8-5-4-6-9-18)15-24-17(2)23-26-25-22-10-7-13-27(22)23/h4-6,8-9,11-12,14,17,24H,3,7,10,13,15-16H2,1-2H3/t17-/m0/s1.
What are the key properties of (1S)-1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)-N-[(3-ethoxy-4-phenylmethoxyphenyl)methyl]ethanamine?
(1S)-1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)-N-[(3-ethoxy-4-phenylmethoxyphenyl)methyl]ethanamine has a molecular weight of 392.50 g/mol, XLogP of 4.05, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)-N-[(3-ethoxy-4-phenylmethoxyphenyl)methyl]ethanamine is sourced from PubChem (CID 51941240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).