N-[5-[2-[[1,1,1,2,3,3-hexadeuterio-3-(4-methoxyphenyl)propan-2-yl]amino]-1-hydroxyethyl]-2-hydroxyphenyl]formamide

C19H24N2O4 — CID 45039298

IUPACN-[5-[2-[[1,1,1,2,3,3-hexadeuterio-3-(4-methoxyphenyl)propan-2-yl]amino]-1-hydroxyethyl]-2-hydroxyphenyl]formamide
SMILES[2H]C([2H])([2H])C([2H])(NCC(O)c1ccc(O)c(NC=O)c1)C([2H])([2H])c1ccc(OC)cc1
InChIInChI=1S/C19H24N2O4/c1-13(9-14-3-6-16(25-2)7-4-14)20-11-19(24)15-5-8-18(23)17(10-15)21-12-22/h3-8,10,12-13,19-20,23-24H,9,11H2,1-2H3,(H,21,22)/i1D3,9D2,13D
InChIKeyBPZSYCZIITTYBL-CNHGSDQPSA-N
MW350.45 g/mol
LogP2.22
Rot. Bonds10

About N-[5-[2-[[1,1,1,2,3,3-hexadeuterio-3-(4-methoxyphenyl)propan-2-yl]amino]-1-hydroxyethyl]-2-hydroxyphenyl]formamide

N-[5-[2-[[1,1,1,2,3,3-hexadeuterio-3-(4-methoxyphenyl)propan-2-yl]amino]-1-hydroxyethyl]-2-hydroxyphenyl]formamide (PubChem CID 45039298) has the molecular formula C19H24N2O4 and a molecular weight of 350.45 g/mol. Its IUPAC name is N-[5-[2-[[1,1,1,2,3,3-hexadeuterio-3-(4-methoxyphenyl)propan-2-yl]amino]-1-hydroxyethyl]-2-hydroxyphenyl]formamide.

Molecular Properties

Compound NameN-[5-[2-[[1,1,1,2,3,3-hexadeuterio-3-(4-methoxyphenyl)propan-2-yl]amino]-1-hydroxyethyl]-2-hydroxyphenyl]formamide
PubChem CID45039298
Molecular FormulaC19H24N2O4
Molecular Weight350.45 g/mol
Exact Mass350.21
IUPAC NameN-[5-[2-[[1,1,1,2,3,3-hexadeuterio-3-(4-methoxyphenyl)propan-2-yl]amino]-1-hydroxyethyl]-2-hydroxyphenyl]formamide
SMILES[2H]C([2H])([2H])C([2H])(NCC(O)c1ccc(O)c(NC=O)c1)C([2H])([2H])c1ccc(OC)cc1
InChIInChI=1S/C19H24N2O4/c1-13(9-14-3-6-16(25-2)7-4-14)20-11-19(24)15-5-8-18(23)17(10-15)21-12-22/h3-8,10,12-13,19-20,23-24H,9,11H2,1-2H3,(H,21,22)/i1D3,9D2,13D
InChIKeyBPZSYCZIITTYBL-CNHGSDQPSA-N
XLogP2.22
TPSA90.82 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.45
LogP ≤ 52.22
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Related Compounds

N-[2-hydroxy-5-[(1R)-1-hydroxy-2-[[(2R)-1-[4-(trideuterio(113C)methoxy)phenyl]propan-2-yl]amino]ethyl]phenyl]formamide
CID 76973568
(E)-but-2-enedioic acid;bis(N-[2-hydroxy-5-[(1R)-1-hydroxy-2-[[(2S)-1-(4-methoxyphenyl)propan-2-yl]amino]ethyl]phenyl]formamide)
CID 66509068
(2R,3R)-2,3-dihydroxybutanedioic acid;N-[2-hydroxy-5-[(1R)-1-hydroxy-2-[[(2S)-1-(4-methoxyphenyl)propan-2-yl]amino]ethyl]phenyl]formamide
CID 123134656
2-amino-4-[1-hydroxy-2-[[(2R)-1-(4-methoxyphenyl)propan-2-yl]amino]ethyl]phenol;N-[2-hydroxy-5-[1-hydroxy-2-[[(2R)-1-(4-methoxyphenyl)propan-2-yl]amino]ethyl]phenyl]formamide
CID 159413933
(2R)-2-[(1S)-1,2-dihydroxyethyl]-3,4-dihydroxy-2H-furan-5-one;N-[2-hydroxy-5-[1-hydroxy-2-[1-(4-methoxyphenyl)propan-2-ylamino]ethyl]phenyl]formamide
CID 86293364
(E)-but-2-enedioic acid;bis(N-[2-hydroxy-5-[1-hydroxy-2-[1-(4-methoxyphenyl)propan-2-yl-methylamino]ethyl]phenyl]formamide)
CID 169443535
N-[2-hydroxy-5-[(1R)-1-hydroxy-2-[[(2R)-1-phenylpropan-2-yl]amino]ethyl]phenyl]formamide
CID 141123445
(E)-but-2-enedioic acid;N-[2-hydroxy-5-[1,2,2-trideuterio-1-hydroxy-2-[1-[4-(trideuteriomethoxy)phenyl]propan-2-ylamino]ethyl]phenyl]formamide
CID 172653229
N-[5-[2-[6-[[2-(3-formamido-4-hydroxyphenyl)-2-hydroxyethyl]amino]hexylamino]-1-hydroxyethyl]-2-hydroxyphenyl]formamide
CID 21435549
N-[5-[2-[6-[[2-(3-formamido-4-hydroxyphenyl)-2-hydroxyethyl]amino]hexylamino]-1-hydroxyethyl]-2-hydroxyphenyl]formamide;dihydrochloride
CID 21438047
N-[2-hydroxy-5-[hydroxy-[5-[2-(4-methoxyphenyl)ethyl]pyrrolidin-2-yl]methyl]phenyl]formamide
CID 57118675
N-[5-[(1R)-2-[[(2R,4Z,6E)-4-ethenyl-7-methoxyhepta-4,6-dien-2-yl]amino]-1-hydroxyethyl]-2-hydroxyphenyl]formamide
CID 89021824

Frequently Asked Questions

What is the IUPAC name of N-[5-[2-[[1,1,1,2,3,3-hexadeuterio-3-(4-methoxyphenyl)propan-2-yl]amino]-1-hydroxyethyl]-2-hydroxyphenyl]formamide?
The IUPAC name of N-[5-[2-[[1,1,1,2,3,3-hexadeuterio-3-(4-methoxyphenyl)propan-2-yl]amino]-1-hydroxyethyl]-2-hydroxyphenyl]formamide (CID 45039298) is N-[5-[2-[[1,1,1,2,3,3-hexadeuterio-3-(4-methoxyphenyl)propan-2-yl]amino]-1-hydroxyethyl]-2-hydroxyphenyl]formamide.
What is the SMILES notation for N-[5-[2-[[1,1,1,2,3,3-hexadeuterio-3-(4-methoxyphenyl)propan-2-yl]amino]-1-hydroxyethyl]-2-hydroxyphenyl]formamide?
The canonical SMILES for N-[5-[2-[[1,1,1,2,3,3-hexadeuterio-3-(4-methoxyphenyl)propan-2-yl]amino]-1-hydroxyethyl]-2-hydroxyphenyl]formamide is [2H]C([2H])([2H])C([2H])(NCC(O)c1ccc(O)c(NC=O)c1)C([2H])([2H])c1ccc(OC)cc1.
What is the InChIKey of N-[5-[2-[[1,1,1,2,3,3-hexadeuterio-3-(4-methoxyphenyl)propan-2-yl]amino]-1-hydroxyethyl]-2-hydroxyphenyl]formamide?
The InChIKey is BPZSYCZIITTYBL-CNHGSDQPSA-N. The full InChI is InChI=1S/C19H24N2O4/c1-13(9-14-3-6-16(25-2)7-4-14)20-11-19(24)15-5-8-18(23)17(10-15)21-12-22/h3-8,10,12-13,19-20,23-24H,9,11H2,1-2H3,(H,21,22)/i1D3,9D2,13D.
What are the key properties of N-[5-[2-[[1,1,1,2,3,3-hexadeuterio-3-(4-methoxyphenyl)propan-2-yl]amino]-1-hydroxyethyl]-2-hydroxyphenyl]formamide?
N-[5-[2-[[1,1,1,2,3,3-hexadeuterio-3-(4-methoxyphenyl)propan-2-yl]amino]-1-hydroxyethyl]-2-hydroxyphenyl]formamide has a molecular weight of 350.45 g/mol, XLogP of 2.22, 10 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[2-[[1,1,1,2,3,3-hexadeuterio-3-(4-methoxyphenyl)propan-2-yl]amino]-1-hydroxyethyl]-2-hydroxyphenyl]formamide is sourced from PubChem (CID 45039298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).