[3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-phenylbutan-2-yl] N-(2-methoxyethyl)carbamate

C22H30N2O5 — CID 142673157

IUPAC[3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-phenylbutan-2-yl] N-(2-methoxyethyl)carbamate
SMILESCOCCNC(=O)OC(Cc1ccccc1)C(O)CNCc1cccc(OC)c1
InChIInChI=1S/C22H30N2O5/c1-27-12-11-24-22(26)29-21(14-17-7-4-3-5-8-17)20(25)16-23-15-18-9-6-10-19(13-18)28-2/h3-10,13,20-21,23,25H,11-12,14-16H2,1-2H3,(H,24,26)
InChIKeyBRYDVVRNQQVMQS-UHFFFAOYSA-N
MW402.49 g/mol
LogP2.13
Rot. Bonds12

About [3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-phenylbutan-2-yl] N-(2-methoxyethyl)carbamate

[3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-phenylbutan-2-yl] N-(2-methoxyethyl)carbamate (PubChem CID 142673157) has the molecular formula C22H30N2O5 and a molecular weight of 402.49 g/mol. Its IUPAC name is [3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-phenylbutan-2-yl] N-(2-methoxyethyl)carbamate.

Molecular Properties

Compound Name[3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-phenylbutan-2-yl] N-(2-methoxyethyl)carbamate
PubChem CID142673157
Molecular FormulaC22H30N2O5
Molecular Weight402.49 g/mol
Exact Mass402.22
IUPAC Name[3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-phenylbutan-2-yl] N-(2-methoxyethyl)carbamate
SMILESCOCCNC(=O)OC(Cc1ccccc1)C(O)CNCc1cccc(OC)c1
InChIInChI=1S/C22H30N2O5/c1-27-12-11-24-22(26)29-21(14-17-7-4-3-5-8-17)20(25)16-23-15-18-9-6-10-19(13-18)28-2/h3-10,13,20-21,23,25H,11-12,14-16H2,1-2H3,(H,24,26)
InChIKeyBRYDVVRNQQVMQS-UHFFFAOYSA-N
XLogP2.13
TPSA89.05 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.49
LogP ≤ 52.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[(2S,3S)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-phenylbutan-2-yl]acetamide
CID 69417384
2-methoxy-N-[(3-methoxyphenyl)methyl]ethanamine;hydrochloride
CID 17295666
3-[[(2S,3R)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-phenylbutan-2-yl]carbamoyl]-4-methylbenzoic acid
CID 68608502
N-[(2S,3R)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-phenylbutan-2-yl]-3-propoxybenzamide
CID 44530434
3-amino-N-[(2S,3S)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-phenylbutan-2-yl]-2-methylbutanamide
CID 57487240
N-[3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-phenylbutan-2-yl]-4-phenylmethoxybenzamide
CID 21085111
N'-[(2S,3R)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-phenylbutan-2-yl]-N,N'-dipropylpentanediamide
CID 70145408
[(3R)-2-benzyl-3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-phenylbutan-2-yl]carbamic acid
CID 91507755
4-[(3-methoxyphenyl)methylamino]butan-2-one
CID 115235732
N-(2-hydroxy-3-phenylpropyl)-2-(3-methoxyphenyl)acetamide
CID 90534339
3-N-[(2S,3R)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-phenylbutan-2-yl]-5-methoxy-1-N-[(1R)-1-phenylethyl]benzene-1,3-dicarboxamide
CID 59569736
3-N-[3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-phenylbutan-2-yl]-4-methyl-1-N,1-N-dipropylbenzene-1,3-dicarboxamide
CID 68611332

Frequently Asked Questions

What is the IUPAC name of [3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-phenylbutan-2-yl] N-(2-methoxyethyl)carbamate?
The IUPAC name of [3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-phenylbutan-2-yl] N-(2-methoxyethyl)carbamate (CID 142673157) is [3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-phenylbutan-2-yl] N-(2-methoxyethyl)carbamate.
What is the SMILES notation for [3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-phenylbutan-2-yl] N-(2-methoxyethyl)carbamate?
The canonical SMILES for [3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-phenylbutan-2-yl] N-(2-methoxyethyl)carbamate is COCCNC(=O)OC(Cc1ccccc1)C(O)CNCc1cccc(OC)c1.
What is the InChIKey of [3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-phenylbutan-2-yl] N-(2-methoxyethyl)carbamate?
The InChIKey is BRYDVVRNQQVMQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N2O5/c1-27-12-11-24-22(26)29-21(14-17-7-4-3-5-8-17)20(25)16-23-15-18-9-6-10-19(13-18)28-2/h3-10,13,20-21,23,25H,11-12,14-16H2,1-2H3,(H,24,26).
What are the key properties of [3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-phenylbutan-2-yl] N-(2-methoxyethyl)carbamate?
[3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-phenylbutan-2-yl] N-(2-methoxyethyl)carbamate has a molecular weight of 402.49 g/mol, XLogP of 2.13, 12 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-phenylbutan-2-yl] N-(2-methoxyethyl)carbamate is sourced from PubChem (CID 142673157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).