tert-butyl N-carbamimidoyl-N-[2-(4-hydroxyphenyl)ethyl]carbamate

C14H21N3O3 — CID 70102944

IUPACtert-butyl N-carbamimidoyl-N-[2-(4-hydroxyphenyl)ethyl]carbamate
SMILES[H]/N=C(\N)N(CCc1ccc(O)cc1)C(=O)OC(C)(C)C
InChIInChI=1S/C14H21N3O3/c1-14(2,3)20-13(19)17(12(15)16)9-8-10-4-6-11(18)7-5-10/h4-7,18H,8-9H2,1-3H3,(H3,15,16)
InChIKeyGKYBXNWLIIGHTD-UHFFFAOYSA-N
MW279.34 g/mol
LogP2.07
Rot. Bonds3

About tert-butyl N-carbamimidoyl-N-[2-(4-hydroxyphenyl)ethyl]carbamate

tert-butyl N-carbamimidoyl-N-[2-(4-hydroxyphenyl)ethyl]carbamate (PubChem CID 70102944) has the molecular formula C14H21N3O3 and a molecular weight of 279.34 g/mol. Its IUPAC name is tert-butyl N-carbamimidoyl-N-[2-(4-hydroxyphenyl)ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-carbamimidoyl-N-[2-(4-hydroxyphenyl)ethyl]carbamate
PubChem CID70102944
Molecular FormulaC14H21N3O3
Molecular Weight279.34 g/mol
Exact Mass279.16
IUPAC Nametert-butyl N-carbamimidoyl-N-[2-(4-hydroxyphenyl)ethyl]carbamate
SMILES[H]/N=C(\N)N(CCc1ccc(O)cc1)C(=O)OC(C)(C)C
InChIInChI=1S/C14H21N3O3/c1-14(2,3)20-13(19)17(12(15)16)9-8-10-4-6-11(18)7-5-10/h4-7,18H,8-9H2,1-3H3,(H3,15,16)
InChIKeyGKYBXNWLIIGHTD-UHFFFAOYSA-N
XLogP2.07
TPSA99.64 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.34
LogP ≤ 52.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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

tert-butyl N-(2-aminoethyl)-N-carbamimidoylcarbamate
CID 23513566
tert-butyl N-carbamimidoyl-N-(4-oxobutyl)carbamate
CID 152648793
tert-butyl N-amino-N-[(4-hydroxyphenyl)methyl]carbamate
CID 151301292
tert-butyl N-carbamoyl-N-(2-naphthalen-2-ylethyl)carbamate
CID 142626450
tert-butyl carbamate;3-(4-hydroxyphenyl)propanoic acid
CID 145067130
tert-butyl N-[2-(4-aminophenyl)ethyl]-N-methylcarbamate
CID 10083475
(2S)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-(4-hydroxyphenyl)propanoic acid
CID 54499711
2-[butyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-(4-hydroxyphenyl)propanoic acid
CID 174758174
(2R)-3-(4-hydroxyphenyl)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid
CID 7010681
tert-butyl N-tert-butyl-N-[2-[(4-hydroxyphenyl)methylamino]ethyl]carbamate
CID 107446229
tert-butyl N-[2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethyl]-N-(2,2,2-trifluoroacetyl)carbamate
CID 20806729
(2S)-3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonyl-phenylmethoxycarbonylamino]propanoic acid
CID 118678929

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-carbamimidoyl-N-[2-(4-hydroxyphenyl)ethyl]carbamate?
The IUPAC name of tert-butyl N-carbamimidoyl-N-[2-(4-hydroxyphenyl)ethyl]carbamate (CID 70102944) is tert-butyl N-carbamimidoyl-N-[2-(4-hydroxyphenyl)ethyl]carbamate.
What is the SMILES notation for tert-butyl N-carbamimidoyl-N-[2-(4-hydroxyphenyl)ethyl]carbamate?
The canonical SMILES for tert-butyl N-carbamimidoyl-N-[2-(4-hydroxyphenyl)ethyl]carbamate is [H]/N=C(\N)N(CCc1ccc(O)cc1)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-carbamimidoyl-N-[2-(4-hydroxyphenyl)ethyl]carbamate?
The InChIKey is GKYBXNWLIIGHTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3O3/c1-14(2,3)20-13(19)17(12(15)16)9-8-10-4-6-11(18)7-5-10/h4-7,18H,8-9H2,1-3H3,(H3,15,16).
What are the key properties of tert-butyl N-carbamimidoyl-N-[2-(4-hydroxyphenyl)ethyl]carbamate?
tert-butyl N-carbamimidoyl-N-[2-(4-hydroxyphenyl)ethyl]carbamate has a molecular weight of 279.34 g/mol, XLogP of 2.07, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-carbamimidoyl-N-[2-(4-hydroxyphenyl)ethyl]carbamate is sourced from PubChem (CID 70102944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).