benzyl N-[amino-[[4-(2-hydroxyphenyl)phenyl]methoxycarbonylamino]methylidene]carbamate

C23H21N3O5 — CID 68634310

IUPACbenzyl N-[amino-[[4-(2-hydroxyphenyl)phenyl]methoxycarbonylamino]methylidene]carbamate
SMILESNC(=NC(=O)OCc1ccccc1)NC(=O)OCc1ccc(-c2ccccc2O)cc1
InChIInChI=1S/C23H21N3O5/c24-21(25-22(28)30-14-16-6-2-1-3-7-16)26-23(29)31-15-17-10-12-18(13-11-17)19-8-4-5-9-20(19)27/h1-13,27H,14-15H2,(H3,24,25,26,28,29)
InChIKeyJIPREGOLHMORLM-UHFFFAOYSA-N
MW419.44 g/mol
LogP3.94
Rot. Bonds5

About benzyl N-[amino-[[4-(2-hydroxyphenyl)phenyl]methoxycarbonylamino]methylidene]carbamate

benzyl N-[amino-[[4-(2-hydroxyphenyl)phenyl]methoxycarbonylamino]methylidene]carbamate (PubChem CID 68634310) has the molecular formula C23H21N3O5 and a molecular weight of 419.44 g/mol. Its IUPAC name is benzyl N-[amino-[[4-(2-hydroxyphenyl)phenyl]methoxycarbonylamino]methylidene]carbamate.

Molecular Properties

Compound Namebenzyl N-[amino-[[4-(2-hydroxyphenyl)phenyl]methoxycarbonylamino]methylidene]carbamate
PubChem CID68634310
Molecular FormulaC23H21N3O5
Molecular Weight419.44 g/mol
Exact Mass419.15
IUPAC Namebenzyl N-[amino-[[4-(2-hydroxyphenyl)phenyl]methoxycarbonylamino]methylidene]carbamate
SMILESNC(=NC(=O)OCc1ccccc1)NC(=O)OCc1ccc(-c2ccccc2O)cc1
InChIInChI=1S/C23H21N3O5/c24-21(25-22(28)30-14-16-6-2-1-3-7-16)26-23(29)31-15-17-10-12-18(13-11-17)19-8-4-5-9-20(19)27/h1-13,27H,14-15H2,(H3,24,25,26,28,29)
InChIKeyJIPREGOLHMORLM-UHFFFAOYSA-N
XLogP3.94
TPSA123.24 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.44
LogP ≤ 53.94
H-Bond Donors ≤ 53
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-(N'-propan-2-ylcarbamimidoyl)carbamate;hydrochloride
CID 140974987
benzyl N-[methylsulfanyloxy(phenylmethoxycarbonylamino)methylidene]carbamate
CID 66743389
benzyl N-[N'-(N,N-dimethylcarbamimidoyl)carbamimidoyl]carbamate
CID 173007580
benzyl N-carbamothioylcarbamate
CID 23366039
benzyl N-[N'-(3-aminopropyl)carbamimidoyl]carbamate
CID 15308290
benzyl N-[(Z)-N,N'-bis(phenylmethoxycarbonyl)carbamimidoyl]-N-methylcarbamate
CID 58617308
benzyl N-[[amino(methylsulfanyl)methylidene]carbamoyl]carbamate
CID 85374062
benzyl (NE)-N-[phenylmethoxycarbonylamino(4H-pyrazol-4-ylium-1-yl)methylidene]carbamate
CID 59785867
benzyl (NE)-N-[amino-[(5-formyl-1H-pyrrole-2-carbonyl)amino]methylidene]carbamate
CID 177424221
benzyl N-(carbamoylamino)carbamate
CID 141421180
benzyl N-[N'-(2-aminoethyl)-N-phenylmethoxycarbonylcarbamimidoyl]carbamate
CID 70952409
2-(phenylmethoxycarbonylamino)prop-2-enoic acid
CID 4674477

Frequently Asked Questions

What is the IUPAC name of benzyl N-[amino-[[4-(2-hydroxyphenyl)phenyl]methoxycarbonylamino]methylidene]carbamate?
The IUPAC name of benzyl N-[amino-[[4-(2-hydroxyphenyl)phenyl]methoxycarbonylamino]methylidene]carbamate (CID 68634310) is benzyl N-[amino-[[4-(2-hydroxyphenyl)phenyl]methoxycarbonylamino]methylidene]carbamate.
What is the SMILES notation for benzyl N-[amino-[[4-(2-hydroxyphenyl)phenyl]methoxycarbonylamino]methylidene]carbamate?
The canonical SMILES for benzyl N-[amino-[[4-(2-hydroxyphenyl)phenyl]methoxycarbonylamino]methylidene]carbamate is NC(=NC(=O)OCc1ccccc1)NC(=O)OCc1ccc(-c2ccccc2O)cc1.
What is the InChIKey of benzyl N-[amino-[[4-(2-hydroxyphenyl)phenyl]methoxycarbonylamino]methylidene]carbamate?
The InChIKey is JIPREGOLHMORLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21N3O5/c24-21(25-22(28)30-14-16-6-2-1-3-7-16)26-23(29)31-15-17-10-12-18(13-11-17)19-8-4-5-9-20(19)27/h1-13,27H,14-15H2,(H3,24,25,26,28,29).
What are the key properties of benzyl N-[amino-[[4-(2-hydroxyphenyl)phenyl]methoxycarbonylamino]methylidene]carbamate?
benzyl N-[amino-[[4-(2-hydroxyphenyl)phenyl]methoxycarbonylamino]methylidene]carbamate has a molecular weight of 419.44 g/mol, XLogP of 3.94, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[amino-[[4-(2-hydroxyphenyl)phenyl]methoxycarbonylamino]methylidene]carbamate is sourced from PubChem (CID 68634310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).