benzyl N-[2,3-dihydroxy-3-[4-(methylamino)phenyl]propyl]carbamate

C18H22N2O4 — CID 171855663

IUPACbenzyl N-[2,3-dihydroxy-3-[4-(methylamino)phenyl]propyl]carbamate
SMILESCNc1ccc(C(O)C(O)CNC(=O)OCc2ccccc2)cc1
InChIInChI=1S/C18H22N2O4/c1-19-15-9-7-14(8-10-15)17(22)16(21)11-20-18(23)24-12-13-5-3-2-4-6-13/h2-10,16-17,19,21-22H,11-12H2,1H3,(H,20,23)
InChIKeyLDYBNYSBFQRFSV-UHFFFAOYSA-N
MW330.38 g/mol
LogP2.05
Rot. Bonds7

About benzyl N-[2,3-dihydroxy-3-[4-(methylamino)phenyl]propyl]carbamate

benzyl N-[2,3-dihydroxy-3-[4-(methylamino)phenyl]propyl]carbamate (PubChem CID 171855663) has the molecular formula C18H22N2O4 and a molecular weight of 330.38 g/mol. Its IUPAC name is benzyl N-[2,3-dihydroxy-3-[4-(methylamino)phenyl]propyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[2,3-dihydroxy-3-[4-(methylamino)phenyl]propyl]carbamate
PubChem CID171855663
Molecular FormulaC18H22N2O4
Molecular Weight330.38 g/mol
Exact Mass330.16
IUPAC Namebenzyl N-[2,3-dihydroxy-3-[4-(methylamino)phenyl]propyl]carbamate
SMILESCNc1ccc(C(O)C(O)CNC(=O)OCc2ccccc2)cc1
InChIInChI=1S/C18H22N2O4/c1-19-15-9-7-14(8-10-15)17(22)16(21)11-20-18(23)24-12-13-5-3-2-4-6-13/h2-10,16-17,19,21-22H,11-12H2,1H3,(H,20,23)
InChIKeyLDYBNYSBFQRFSV-UHFFFAOYSA-N
XLogP2.05
TPSA90.82 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.38
LogP ≤ 52.05
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Related Compounds

benzyl N-[3-(4-hydrazinylphenyl)-2,3-dihydroxypropyl]carbamate
CID 171855602
benzyl N-[3-[4-(hydrazinecarbonyl)phenyl]-2,3-dihydroxypropyl]carbamate
CID 171856317
benzyl N-[3-(4-formylphenyl)-2,3-dihydroxypropyl]carbamate
CID 171855537
2-[4-[1,2-dihydroxy-3-(phenylmethoxycarbonylamino)propyl]phenyl]-2-methylpropanoic acid
CID 171856785
benzyl N-[3-(4-fluorosulfonylphenyl)-2,3-dihydroxypropyl]carbamate
CID 171856238
benzyl N-[2,3-dihydroxy-3-(3-methylphenyl)propyl]carbamate
CID 171855346
benzyl N-[2,3-dihydroxy-3-[4-(trifluoromethylsulfanyl)phenyl]propyl]carbamate
CID 171856454
benzyl N-[3-(3-anilinophenyl)-2,3-dihydroxypropyl]carbamate
CID 171856903
benzyl N-[2,3-dihydroxy-3-[4-(hydroxymethyl)-3-methylphenyl]propyl]carbamate
CID 171855863
benzyl N-[3-(3-acetyl-4-chlorophenyl)-2,3-dihydroxypropyl]carbamate
CID 171856244
benzyl N-[2,3-dihydroxy-3-[4-(4,4,4-trifluoro-3-oxobutanoyl)phenyl]propyl]carbamate
CID 171856951
benzyl N-[3-(3-fluoro-5-methylphenyl)-2,3-dihydroxypropyl]carbamate
CID 171855464

Frequently Asked Questions

What is the IUPAC name of benzyl N-[2,3-dihydroxy-3-[4-(methylamino)phenyl]propyl]carbamate?
The IUPAC name of benzyl N-[2,3-dihydroxy-3-[4-(methylamino)phenyl]propyl]carbamate (CID 171855663) is benzyl N-[2,3-dihydroxy-3-[4-(methylamino)phenyl]propyl]carbamate.
What is the SMILES notation for benzyl N-[2,3-dihydroxy-3-[4-(methylamino)phenyl]propyl]carbamate?
The canonical SMILES for benzyl N-[2,3-dihydroxy-3-[4-(methylamino)phenyl]propyl]carbamate is CNc1ccc(C(O)C(O)CNC(=O)OCc2ccccc2)cc1.
What is the InChIKey of benzyl N-[2,3-dihydroxy-3-[4-(methylamino)phenyl]propyl]carbamate?
The InChIKey is LDYBNYSBFQRFSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N2O4/c1-19-15-9-7-14(8-10-15)17(22)16(21)11-20-18(23)24-12-13-5-3-2-4-6-13/h2-10,16-17,19,21-22H,11-12H2,1H3,(H,20,23).
What are the key properties of benzyl N-[2,3-dihydroxy-3-[4-(methylamino)phenyl]propyl]carbamate?
benzyl N-[2,3-dihydroxy-3-[4-(methylamino)phenyl]propyl]carbamate has a molecular weight of 330.38 g/mol, XLogP of 2.05, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[2,3-dihydroxy-3-[4-(methylamino)phenyl]propyl]carbamate is sourced from PubChem (CID 171855663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).