benzyl N-[3-[4-(hydrazinecarbonyl)phenyl]-2,3-dihydroxypropyl]carbamate

C18H21N3O5 — CID 171856317

IUPACbenzyl N-[3-[4-(hydrazinecarbonyl)phenyl]-2,3-dihydroxypropyl]carbamate
SMILESNNC(=O)c1ccc(C(O)C(O)CNC(=O)OCc2ccccc2)cc1
InChIInChI=1S/C18H21N3O5/c19-21-17(24)14-8-6-13(7-9-14)16(23)15(22)10-20-18(25)26-11-12-4-2-1-3-5-12/h1-9,15-16,22-23H,10-11,19H2,(H,20,25)(H,21,24)
InChIKeyCUSJQDMRGUGNIC-UHFFFAOYSA-N
MW359.38 g/mol
LogP0.61
Rot. Bonds7

About benzyl N-[3-[4-(hydrazinecarbonyl)phenyl]-2,3-dihydroxypropyl]carbamate

benzyl N-[3-[4-(hydrazinecarbonyl)phenyl]-2,3-dihydroxypropyl]carbamate (PubChem CID 171856317) has the molecular formula C18H21N3O5 and a molecular weight of 359.38 g/mol. Its IUPAC name is benzyl N-[3-[4-(hydrazinecarbonyl)phenyl]-2,3-dihydroxypropyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[3-[4-(hydrazinecarbonyl)phenyl]-2,3-dihydroxypropyl]carbamate
PubChem CID171856317
Molecular FormulaC18H21N3O5
Molecular Weight359.38 g/mol
Exact Mass359.15
IUPAC Namebenzyl N-[3-[4-(hydrazinecarbonyl)phenyl]-2,3-dihydroxypropyl]carbamate
SMILESNNC(=O)c1ccc(C(O)C(O)CNC(=O)OCc2ccccc2)cc1
InChIInChI=1S/C18H21N3O5/c19-21-17(24)14-8-6-13(7-9-14)16(23)15(22)10-20-18(25)26-11-12-4-2-1-3-5-12/h1-9,15-16,22-23H,10-11,19H2,(H,20,25)(H,21,24)
InChIKeyCUSJQDMRGUGNIC-UHFFFAOYSA-N
XLogP0.61
TPSA133.91 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.38
LogP ≤ 50.61
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyl_hydrazine', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

benzyl N-[4-[4-(hydrazinecarbonyl)phenyl]-3,4-dihydroxybutyl]carbamate
CID 171888820
benzyl N-[3-(4-hydrazinylphenyl)-2,3-dihydroxypropyl]carbamate
CID 171855602
benzyl N-[3-(4-formylphenyl)-2,3-dihydroxypropyl]carbamate
CID 171855537
benzyl N-[2,3-dihydroxy-3-[4-(methylamino)phenyl]propyl]carbamate
CID 171855663
benzyl N-[2,3-dihydroxy-3-[4-(4,4,4-trifluoro-3-oxobutanoyl)phenyl]propyl]carbamate
CID 171856951
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-[3,4-dihydroxy-4-[4-(methylcarbamoyl)phenyl]butyl]carbamate
CID 171888918
benzyl N-[2,3-dihydroxy-3-[4-(trifluoromethylsulfanyl)phenyl]propyl]carbamate
CID 171856454
benzyl N-[3-(6-hydrazinyl-3-pyridinyl)-2,3-dihydroxypropyl]carbamate
CID 171855731
benzyl N-[3-[5-(hydrazinecarbonyl)thiophen-2-yl]-2,3-dihydroxypropyl]carbamate
CID 171855914
N-[3-[4-(hydrazinecarbonyl)phenyl]-2,3-dihydroxypropyl]acetamide
CID 170830453

Frequently Asked Questions

What is the IUPAC name of benzyl N-[3-[4-(hydrazinecarbonyl)phenyl]-2,3-dihydroxypropyl]carbamate?
The IUPAC name of benzyl N-[3-[4-(hydrazinecarbonyl)phenyl]-2,3-dihydroxypropyl]carbamate (CID 171856317) is benzyl N-[3-[4-(hydrazinecarbonyl)phenyl]-2,3-dihydroxypropyl]carbamate.
What is the SMILES notation for benzyl N-[3-[4-(hydrazinecarbonyl)phenyl]-2,3-dihydroxypropyl]carbamate?
The canonical SMILES for benzyl N-[3-[4-(hydrazinecarbonyl)phenyl]-2,3-dihydroxypropyl]carbamate is NNC(=O)c1ccc(C(O)C(O)CNC(=O)OCc2ccccc2)cc1.
What is the InChIKey of benzyl N-[3-[4-(hydrazinecarbonyl)phenyl]-2,3-dihydroxypropyl]carbamate?
The InChIKey is CUSJQDMRGUGNIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N3O5/c19-21-17(24)14-8-6-13(7-9-14)16(23)15(22)10-20-18(25)26-11-12-4-2-1-3-5-12/h1-9,15-16,22-23H,10-11,19H2,(H,20,25)(H,21,24).
What are the key properties of benzyl N-[3-[4-(hydrazinecarbonyl)phenyl]-2,3-dihydroxypropyl]carbamate?
benzyl N-[3-[4-(hydrazinecarbonyl)phenyl]-2,3-dihydroxypropyl]carbamate has a molecular weight of 359.38 g/mol, XLogP of 0.61, 7 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[3-[4-(hydrazinecarbonyl)phenyl]-2,3-dihydroxypropyl]carbamate is sourced from PubChem (CID 171856317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).