benzyl N-[3-(2-carbamimidoylphenyl)-2,3-dihydroxypropyl]carbamate

C18H21N3O4 — CID 171855903

IUPACbenzyl N-[3-(2-carbamimidoylphenyl)-2,3-dihydroxypropyl]carbamate
SMILES[H]/N=C(\N)c1ccccc1C(O)C(O)CNC(=O)OCc1ccccc1
InChIInChI=1S/C18H21N3O4/c19-17(20)14-9-5-4-8-13(14)16(23)15(22)10-21-18(24)25-11-12-6-2-1-3-7-12/h1-9,15-16,22-23H,10-11H2,(H3,19,20)(H,21,24)
InChIKeyYCTBWCIONFAWSV-UHFFFAOYSA-N
MW343.38 g/mol
LogP1.29
Rot. Bonds7

About benzyl N-[3-(2-carbamimidoylphenyl)-2,3-dihydroxypropyl]carbamate

benzyl N-[3-(2-carbamimidoylphenyl)-2,3-dihydroxypropyl]carbamate (PubChem CID 171855903) has the molecular formula C18H21N3O4 and a molecular weight of 343.38 g/mol. Its IUPAC name is benzyl N-[3-(2-carbamimidoylphenyl)-2,3-dihydroxypropyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[3-(2-carbamimidoylphenyl)-2,3-dihydroxypropyl]carbamate
PubChem CID171855903
Molecular FormulaC18H21N3O4
Molecular Weight343.38 g/mol
Exact Mass343.15
IUPAC Namebenzyl N-[3-(2-carbamimidoylphenyl)-2,3-dihydroxypropyl]carbamate
SMILES[H]/N=C(\N)c1ccccc1C(O)C(O)CNC(=O)OCc1ccccc1
InChIInChI=1S/C18H21N3O4/c19-17(20)14-9-5-4-8-13(14)16(23)15(22)10-21-18(24)25-11-12-6-2-1-3-7-12/h1-9,15-16,22-23H,10-11H2,(H3,19,20)(H,21,24)
InChIKeyYCTBWCIONFAWSV-UHFFFAOYSA-N
XLogP1.29
TPSA128.66 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.38
LogP ≤ 51.29
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

benzyl N-[2,3-dihydroxy-3-(2-hydroxyphenyl)propyl]carbamate
CID 171855358
3-[1,2-dihydroxy-3-(phenylmethoxycarbonylamino)propyl]-2-fluorobenzoic acid
CID 171856190
benzyl N-[3-(2-formylphenyl)-2,3-dihydroxypropyl]carbamate
CID 171855539
5-bromo-2-[1,2-dihydroxy-3-(phenylmethoxycarbonylamino)propyl]benzoic acid
CID 171857060
benzyl N-[3-(1-benzofuran-3-yl)-2,3-dihydroxypropyl]carbamate
CID 171856074
benzyl N-[2,3-dihydroxy-3-(2-methylsulfonylphenyl)propyl]carbamate
CID 171856199
benzyl N-[3-(3-chloro-2-hydroxyphenyl)-2,3-dihydroxypropyl]carbamate
CID 171857226
3-amino-4-[1,2-dihydroxy-3-(phenylmethoxycarbonylamino)propyl]benzoic acid
CID 171856383
5-[1,2-dihydroxy-3-(phenylmethoxycarbonylamino)propyl]-2,4-dihydroxybenzoic acid
CID 171856457
benzyl N-[3-(5-amino-2-methoxyphenyl)-2,3-dihydroxypropyl]carbamate
CID 171856050
benzyl N-(2,3-dihydroxy-3-phenanthren-9-ylpropyl)carbamate
CID 171856946
benzyl N-[3-(2-fluoro-4-hydroxyphenyl)-2,3-dihydroxypropyl]carbamate
CID 171857228

Frequently Asked Questions

What is the IUPAC name of benzyl N-[3-(2-carbamimidoylphenyl)-2,3-dihydroxypropyl]carbamate?
The IUPAC name of benzyl N-[3-(2-carbamimidoylphenyl)-2,3-dihydroxypropyl]carbamate (CID 171855903) is benzyl N-[3-(2-carbamimidoylphenyl)-2,3-dihydroxypropyl]carbamate.
What is the SMILES notation for benzyl N-[3-(2-carbamimidoylphenyl)-2,3-dihydroxypropyl]carbamate?
The canonical SMILES for benzyl N-[3-(2-carbamimidoylphenyl)-2,3-dihydroxypropyl]carbamate is [H]/N=C(\N)c1ccccc1C(O)C(O)CNC(=O)OCc1ccccc1.
What is the InChIKey of benzyl N-[3-(2-carbamimidoylphenyl)-2,3-dihydroxypropyl]carbamate?
The InChIKey is YCTBWCIONFAWSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N3O4/c19-17(20)14-9-5-4-8-13(14)16(23)15(22)10-21-18(24)25-11-12-6-2-1-3-7-12/h1-9,15-16,22-23H,10-11H2,(H3,19,20)(H,21,24).
What are the key properties of benzyl N-[3-(2-carbamimidoylphenyl)-2,3-dihydroxypropyl]carbamate?
benzyl N-[3-(2-carbamimidoylphenyl)-2,3-dihydroxypropyl]carbamate has a molecular weight of 343.38 g/mol, XLogP of 1.29, 7 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[3-(2-carbamimidoylphenyl)-2,3-dihydroxypropyl]carbamate is sourced from PubChem (CID 171855903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).