(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

C22H25ClN4O2 — CID 97261638

IUPAC(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
SMILESCOc1cccc(COc2cccc(Cl)c2CN[C@@H](C)c2nnc3n2CCC3)c1
InChIInChI=1S/C22H25ClN4O2/c1-15(22-26-25-21-10-5-11-27(21)22)24-13-18-19(23)8-4-9-20(18)29-14-16-6-3-7-17(12-16)28-2/h3-4,6-9,12,15,24H,5,10-11,13-14H2,1-2H3/t15-/m0/s1
InChIKeyVNEQXLBWUWSJMK-HNNXBMFYSA-N
MW412.92 g/mol
LogP4.32
Rot. Bonds8

About (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

(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 (PubChem CID 97261638) has the molecular formula C22H25ClN4O2 and a molecular weight of 412.92 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID97261638
Molecular FormulaC22H25ClN4O2
Molecular Weight412.92 g/mol
Exact Mass412.17
IUPAC Name(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
SMILESCOc1cccc(COc2cccc(Cl)c2CN[C@@H](C)c2nnc3n2CCC3)c1
InChIInChI=1S/C22H25ClN4O2/c1-15(22-26-25-21-10-5-11-27(21)22)24-13-18-19(23)8-4-9-20(18)29-14-16-6-3-7-17(12-16)28-2/h3-4,6-9,12,15,24H,5,10-11,13-14H2,1-2H3/t15-/m0/s1
InChIKeyVNEQXLBWUWSJMK-HNNXBMFYSA-N
XLogP4.32
TPSA61.20 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.92
LogP ≤ 54.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(1S)-N-[[3-(2-methoxyethoxy)phenyl]methyl]-1-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)ethanamine
CID 97021698
(1R)-N-[[3-(2-methoxyethoxy)phenyl]methyl]-1-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)ethanamine
CID 97021699
1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)-N-[(4-methoxyphenyl)methyl]ethanamine
CID 43433228
(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
(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-[(2-fluoro-5-methoxyphenyl)methyl]-1-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)ethanamine
CID 154759294
N-[(2,6-difluorophenyl)methyl]-1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)ethanamine
CID 43748063
(1S)-1-(3-methoxyphenyl)-N-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)ethanamine
CID 107077690
N-[[2-[(3-bromophenyl)methoxy]-6-chlorophenyl]methyl]propan-2-amine
CID 114319725
N-(pyridin-3-ylmethyl)-1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethanamine
CID 43426023
N-[(1R)-1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)ethyl]-3-(methoxymethyl)benzamide
CID 94024418
1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-3-[(3-methoxyphenyl)methyl]-2-methylguanidine
CID 111020303

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is COc1cccc(COc2cccc(Cl)c2CN[C@@H](C)c2nnc3n2CCC3)c1.
What is the InChIKey of (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?
The InChIKey is VNEQXLBWUWSJMK-HNNXBMFYSA-N. The full InChI is InChI=1S/C22H25ClN4O2/c1-15(22-26-25-21-10-5-11-27(21)22)24-13-18-19(23)8-4-9-20(18)29-14-16-6-3-7-17(12-16)28-2/h3-4,6-9,12,15,24H,5,10-11,13-14H2,1-2H3/t15-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 412.92 g/mol, XLogP of 4.32, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 97261638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).