1-[4-(4,5-dihydro-1H-imidazol-2-ylamino)phenoxy]-5-(3,4-dimethoxyphenyl)pentan-2-ol

C22H29N3O4 — CID 102059674

IUPAC1-[4-(4,5-dihydro-1H-imidazol-2-ylamino)phenoxy]-5-(3,4-dimethoxyphenyl)pentan-2-ol
SMILESCOc1ccc(CCCC(O)COc2ccc(NC3=NCCN3)cc2)cc1OC
InChIInChI=1S/C22H29N3O4/c1-27-20-11-6-16(14-21(20)28-2)4-3-5-18(26)15-29-19-9-7-17(8-10-19)25-22-23-12-13-24-22/h6-11,14,18,26H,3-5,12-13,15H2,1-2H3,(H2,23,24,25)
InChIKeyCFRKENPMAILQKZ-UHFFFAOYSA-N
MW399.49 g/mol
LogP2.84
Rot. Bonds10

About 1-[4-(4,5-dihydro-1H-imidazol-2-ylamino)phenoxy]-5-(3,4-dimethoxyphenyl)pentan-2-ol

1-[4-(4,5-dihydro-1H-imidazol-2-ylamino)phenoxy]-5-(3,4-dimethoxyphenyl)pentan-2-ol (PubChem CID 102059674) has the molecular formula C22H29N3O4 and a molecular weight of 399.49 g/mol. Its IUPAC name is 1-[4-(4,5-dihydro-1H-imidazol-2-ylamino)phenoxy]-5-(3,4-dimethoxyphenyl)pentan-2-ol.

Molecular Properties

Compound Name1-[4-(4,5-dihydro-1H-imidazol-2-ylamino)phenoxy]-5-(3,4-dimethoxyphenyl)pentan-2-ol
PubChem CID102059674
Molecular FormulaC22H29N3O4
Molecular Weight399.49 g/mol
Exact Mass399.22
IUPAC Name1-[4-(4,5-dihydro-1H-imidazol-2-ylamino)phenoxy]-5-(3,4-dimethoxyphenyl)pentan-2-ol
SMILESCOc1ccc(CCCC(O)COc2ccc(NC3=NCCN3)cc2)cc1OC
InChIInChI=1S/C22H29N3O4/c1-27-20-11-6-16(14-21(20)28-2)4-3-5-18(26)15-29-19-9-7-17(8-10-19)25-22-23-12-13-24-22/h6-11,14,18,26H,3-5,12-13,15H2,1-2H3,(H2,23,24,25)
InChIKeyCFRKENPMAILQKZ-UHFFFAOYSA-N
XLogP2.84
TPSA84.34 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.49
LogP ≤ 52.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

N-[4-[3-[2-(3,4-dimethoxyphenyl)ethyl-propan-2-ylamino]-2-hydroxypropoxy]phenyl]methanesulfonamide
CID 15072509
1-[4-(4,5-dihydro-1H-imidazol-2-ylamino)phenoxy]-3-(3,4-dihydro-2H-quinolin-1-yl)propan-2-ol
CID 102059671
(2S)-1-(4-chlorophenoxy)-3-[2-(3,4-dimethoxyphenyl)ethylamino]propan-2-ol
CID 2293457
4-(3,4-dimethoxyphenyl)-1-methoxybutan-2-ol
CID 79422604
(2S)-1-[(3,4-dimethoxyphenyl)methyl-(2-methylpropyl)amino]-3-(4-methoxyphenoxy)propan-2-ol
CID 93160834
bis(6-[3,4-bis(trideuteriomethoxy)phenyl]-5,5-dideuterio-1-(3-methylphenoxy)hexan-2-ol);5,5-dideuterio-6-(3,4-dimethoxyphenyl)-1-(3-methylphenoxy)hexan-2-ol;bis(5,5-dideuterio-6-[3-methoxy-4-(trideuteriomethoxy)phenyl]-1-(3-methylphenoxy)hexan-2-ol);bis(5,5-dideuterio-6-[4-methoxy-3-(trideuteriomethoxy)phenyl]-1-(3-methylphenoxy)hexan-2-ol)
CID 158056747
methyl 4-[3-[(3,4-dimethoxyphenyl)methyl-methylamino]-2-hydroxypropoxy]benzoate
CID 46664178
1-[benzyl-[(3,4-dimethoxyphenyl)methyl]amino]-3-phenoxypropan-2-ol
CID 46006860
(2S)-1-(4-chlorophenoxy)-3-[(3,4-dimethoxyphenyl)methyl-(3-methylbutyl)amino]propan-2-ol
CID 93161148
1-[(3,4-dimethoxyphenyl)methyl]-2-(1,4,5,6-tetrahydropyrimidin-2-yl)hydrazine
CID 3044563
4-(3,4-dimethoxyphenyl)-N-(4-ethoxyphenyl)butanamide
CID 110422258
1-[4-(4-chloro-5-methyl-1H-imidazol-2-yl)phenoxy]-3-[2-(3,4-dimethoxyphenyl)ethylamino]propan-2-ol;dihydrochloride
CID 70391740

Frequently Asked Questions

What is the IUPAC name of 1-[4-(4,5-dihydro-1H-imidazol-2-ylamino)phenoxy]-5-(3,4-dimethoxyphenyl)pentan-2-ol?
The IUPAC name of 1-[4-(4,5-dihydro-1H-imidazol-2-ylamino)phenoxy]-5-(3,4-dimethoxyphenyl)pentan-2-ol (CID 102059674) is 1-[4-(4,5-dihydro-1H-imidazol-2-ylamino)phenoxy]-5-(3,4-dimethoxyphenyl)pentan-2-ol.
What is the SMILES notation for 1-[4-(4,5-dihydro-1H-imidazol-2-ylamino)phenoxy]-5-(3,4-dimethoxyphenyl)pentan-2-ol?
The canonical SMILES for 1-[4-(4,5-dihydro-1H-imidazol-2-ylamino)phenoxy]-5-(3,4-dimethoxyphenyl)pentan-2-ol is COc1ccc(CCCC(O)COc2ccc(NC3=NCCN3)cc2)cc1OC.
What is the InChIKey of 1-[4-(4,5-dihydro-1H-imidazol-2-ylamino)phenoxy]-5-(3,4-dimethoxyphenyl)pentan-2-ol?
The InChIKey is CFRKENPMAILQKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N3O4/c1-27-20-11-6-16(14-21(20)28-2)4-3-5-18(26)15-29-19-9-7-17(8-10-19)25-22-23-12-13-24-22/h6-11,14,18,26H,3-5,12-13,15H2,1-2H3,(H2,23,24,25).
What are the key properties of 1-[4-(4,5-dihydro-1H-imidazol-2-ylamino)phenoxy]-5-(3,4-dimethoxyphenyl)pentan-2-ol?
1-[4-(4,5-dihydro-1H-imidazol-2-ylamino)phenoxy]-5-(3,4-dimethoxyphenyl)pentan-2-ol has a molecular weight of 399.49 g/mol, XLogP of 2.84, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4,5-dihydro-1H-imidazol-2-ylamino)phenoxy]-5-(3,4-dimethoxyphenyl)pentan-2-ol is sourced from PubChem (CID 102059674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).