1-[6-amino-2-(dimethoxymethyl)-3-hydroxy-2-methyl-3,4-dihydrochromen-4-yl]-2-[(4-methoxyphenyl)methyl]guanidine

C22H30N4O5 — CID 154451817

IUPAC1-[6-amino-2-(dimethoxymethyl)-3-hydroxy-2-methyl-3,4-dihydrochromen-4-yl]-2-[(4-methoxyphenyl)methyl]guanidine
SMILESCOc1ccc(C/N=C(\N)NC2c3cc(N)ccc3OC(C)(C(OC)OC)C2O)cc1
InChIInChI=1S/C22H30N4O5/c1-22(20(29-3)30-4)19(27)18(16-11-14(23)7-10-17(16)31-22)26-21(24)25-12-13-5-8-15(28-2)9-6-13/h5-11,18-20,27H,12,23H2,1-4H3,(H3,24,25,26)
InChIKeyHAJQAXQRWXCVLT-UHFFFAOYSA-N
MW430.51 g/mol
LogP1.55
Rot. Bonds7

About 1-[6-amino-2-(dimethoxymethyl)-3-hydroxy-2-methyl-3,4-dihydrochromen-4-yl]-2-[(4-methoxyphenyl)methyl]guanidine

1-[6-amino-2-(dimethoxymethyl)-3-hydroxy-2-methyl-3,4-dihydrochromen-4-yl]-2-[(4-methoxyphenyl)methyl]guanidine (PubChem CID 154451817) has the molecular formula C22H30N4O5 and a molecular weight of 430.51 g/mol. Its IUPAC name is 1-[6-amino-2-(dimethoxymethyl)-3-hydroxy-2-methyl-3,4-dihydrochromen-4-yl]-2-[(4-methoxyphenyl)methyl]guanidine.

Molecular Properties

Compound Name1-[6-amino-2-(dimethoxymethyl)-3-hydroxy-2-methyl-3,4-dihydrochromen-4-yl]-2-[(4-methoxyphenyl)methyl]guanidine
PubChem CID154451817
Molecular FormulaC22H30N4O5
Molecular Weight430.51 g/mol
Exact Mass430.22
IUPAC Name1-[6-amino-2-(dimethoxymethyl)-3-hydroxy-2-methyl-3,4-dihydrochromen-4-yl]-2-[(4-methoxyphenyl)methyl]guanidine
SMILESCOc1ccc(C/N=C(\N)NC2c3cc(N)ccc3OC(C)(C(OC)OC)C2O)cc1
InChIInChI=1S/C22H30N4O5/c1-22(20(29-3)30-4)19(27)18(16-11-14(23)7-10-17(16)31-22)26-21(24)25-12-13-5-8-15(28-2)9-6-13/h5-11,18-20,27H,12,23H2,1-4H3,(H3,24,25,26)
InChIKeyHAJQAXQRWXCVLT-UHFFFAOYSA-N
XLogP1.55
TPSA133.58 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.51
LogP ≤ 51.55
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[6-amino-2-(dimethoxymethyl)-3-hydroxy-2-methyl-3,4-dihydrochromen-4-yl]-2-[(4-methoxyphenyl)methyl]guanidine?
The IUPAC name of 1-[6-amino-2-(dimethoxymethyl)-3-hydroxy-2-methyl-3,4-dihydrochromen-4-yl]-2-[(4-methoxyphenyl)methyl]guanidine (CID 154451817) is 1-[6-amino-2-(dimethoxymethyl)-3-hydroxy-2-methyl-3,4-dihydrochromen-4-yl]-2-[(4-methoxyphenyl)methyl]guanidine.
What is the SMILES notation for 1-[6-amino-2-(dimethoxymethyl)-3-hydroxy-2-methyl-3,4-dihydrochromen-4-yl]-2-[(4-methoxyphenyl)methyl]guanidine?
The canonical SMILES for 1-[6-amino-2-(dimethoxymethyl)-3-hydroxy-2-methyl-3,4-dihydrochromen-4-yl]-2-[(4-methoxyphenyl)methyl]guanidine is COc1ccc(C/N=C(\N)NC2c3cc(N)ccc3OC(C)(C(OC)OC)C2O)cc1.
What is the InChIKey of 1-[6-amino-2-(dimethoxymethyl)-3-hydroxy-2-methyl-3,4-dihydrochromen-4-yl]-2-[(4-methoxyphenyl)methyl]guanidine?
The InChIKey is HAJQAXQRWXCVLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N4O5/c1-22(20(29-3)30-4)19(27)18(16-11-14(23)7-10-17(16)31-22)26-21(24)25-12-13-5-8-15(28-2)9-6-13/h5-11,18-20,27H,12,23H2,1-4H3,(H3,24,25,26).
What are the key properties of 1-[6-amino-2-(dimethoxymethyl)-3-hydroxy-2-methyl-3,4-dihydrochromen-4-yl]-2-[(4-methoxyphenyl)methyl]guanidine?
1-[6-amino-2-(dimethoxymethyl)-3-hydroxy-2-methyl-3,4-dihydrochromen-4-yl]-2-[(4-methoxyphenyl)methyl]guanidine has a molecular weight of 430.51 g/mol, XLogP of 1.55, 7 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-amino-2-(dimethoxymethyl)-3-hydroxy-2-methyl-3,4-dihydrochromen-4-yl]-2-[(4-methoxyphenyl)methyl]guanidine is sourced from PubChem (CID 154451817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).