benzyl N-[4-(3-amino-2-hydroxyphenyl)-3,4-dihydroxybutyl]carbamate

C18H22N2O5 — CID 171888220

IUPACbenzyl N-[4-(3-amino-2-hydroxyphenyl)-3,4-dihydroxybutyl]carbamate
SMILESNc1cccc(C(O)C(O)CCNC(=O)OCc2ccccc2)c1O
InChIInChI=1S/C18H22N2O5/c19-14-8-4-7-13(16(14)22)17(23)15(21)9-10-20-18(24)25-11-12-5-2-1-3-6-12/h1-8,15,17,21-23H,9-11,19H2,(H,20,24)
InChIKeyHHUCICAPAMKBBN-UHFFFAOYSA-N
MW346.38 g/mol
LogP1.69
Rot. Bonds7

About benzyl N-[4-(3-amino-2-hydroxyphenyl)-3,4-dihydroxybutyl]carbamate

benzyl N-[4-(3-amino-2-hydroxyphenyl)-3,4-dihydroxybutyl]carbamate (PubChem CID 171888220) has the molecular formula C18H22N2O5 and a molecular weight of 346.38 g/mol. Its IUPAC name is benzyl N-[4-(3-amino-2-hydroxyphenyl)-3,4-dihydroxybutyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[4-(3-amino-2-hydroxyphenyl)-3,4-dihydroxybutyl]carbamate
PubChem CID171888220
Molecular FormulaC18H22N2O5
Molecular Weight346.38 g/mol
Exact Mass346.15
IUPAC Namebenzyl N-[4-(3-amino-2-hydroxyphenyl)-3,4-dihydroxybutyl]carbamate
SMILESNc1cccc(C(O)C(O)CCNC(=O)OCc2ccccc2)c1O
InChIInChI=1S/C18H22N2O5/c19-14-8-4-7-13(16(14)22)17(23)15(21)9-10-20-18(24)25-11-12-5-2-1-3-6-12/h1-8,15,17,21-23H,9-11,19H2,(H,20,24)
InChIKeyHHUCICAPAMKBBN-UHFFFAOYSA-N
XLogP1.69
TPSA125.04 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.38
LogP ≤ 51.69
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

benzyl N-[3,4-dihydroxy-4-(2-methylsulfonylphenyl)butyl]carbamate
CID 171888702
4-amino-3-[1,2-dihydroxy-4-(phenylmethoxycarbonylamino)butyl]benzoic acid
CID 171888884
2-[1,2-dihydroxy-4-(phenylmethoxycarbonylamino)butyl]-6-fluorobenzoic acid
CID 171888701
benzyl N-[4-(2-amino-5-bromophenyl)-3,4-dihydroxybutyl]carbamate
CID 171889522
benzyl N-[4-(2-fluoro-3-formylphenyl)-3,4-dihydroxybutyl]carbamate
CID 171888337
benzyl N-[4-(2-bromo-3-pyridinyl)-3,4-dihydroxybutyl]carbamate
CID 171889485
benzyl N-[3,4-dihydroxy-4-(5-hydroxypyrimidin-2-yl)butyl]carbamate
CID 171887887
benzyl N-[3,4-dihydroxy-4-[5-(hydroxymethyl)-2-methoxyphenyl]butyl]carbamate
CID 171888716
benzyl N-[4-(3-fluoro-2-nitrophenyl)-3,4-dihydroxybutyl]carbamate
CID 171888871
benzyl N-[4-(3,5-difluoro-4-hydroxyphenyl)-3,4-dihydroxybutyl]carbamate
CID 171888386
benzyl N-[3-(3-chloro-2-hydroxyphenyl)-2,3-dihydroxypropyl]carbamate
CID 171857226
benzyl N-[3,4-dihydroxy-4-(1H-indazol-4-yl)butyl]carbamate
CID 171888590

Frequently Asked Questions

What is the IUPAC name of benzyl N-[4-(3-amino-2-hydroxyphenyl)-3,4-dihydroxybutyl]carbamate?
The IUPAC name of benzyl N-[4-(3-amino-2-hydroxyphenyl)-3,4-dihydroxybutyl]carbamate (CID 171888220) is benzyl N-[4-(3-amino-2-hydroxyphenyl)-3,4-dihydroxybutyl]carbamate.
What is the SMILES notation for benzyl N-[4-(3-amino-2-hydroxyphenyl)-3,4-dihydroxybutyl]carbamate?
The canonical SMILES for benzyl N-[4-(3-amino-2-hydroxyphenyl)-3,4-dihydroxybutyl]carbamate is Nc1cccc(C(O)C(O)CCNC(=O)OCc2ccccc2)c1O.
What is the InChIKey of benzyl N-[4-(3-amino-2-hydroxyphenyl)-3,4-dihydroxybutyl]carbamate?
The InChIKey is HHUCICAPAMKBBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N2O5/c19-14-8-4-7-13(16(14)22)17(23)15(21)9-10-20-18(24)25-11-12-5-2-1-3-6-12/h1-8,15,17,21-23H,9-11,19H2,(H,20,24).
What are the key properties of benzyl N-[4-(3-amino-2-hydroxyphenyl)-3,4-dihydroxybutyl]carbamate?
benzyl N-[4-(3-amino-2-hydroxyphenyl)-3,4-dihydroxybutyl]carbamate has a molecular weight of 346.38 g/mol, XLogP of 1.69, 7 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[4-(3-amino-2-hydroxyphenyl)-3,4-dihydroxybutyl]carbamate is sourced from PubChem (CID 171888220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).