[(Z)-butan-2-ylideneamino] N-[4-[(4-isocyanatophenyl)methyl]phenyl]carbamate

C19H19N3O3 — CID 135308146

IUPAC[(Z)-butan-2-ylideneamino] N-[4-[(4-isocyanatophenyl)methyl]phenyl]carbamate
SMILESCC/C(C)=N\OC(=O)Nc1ccc(Cc2ccc(N=C=O)cc2)cc1
InChIInChI=1S/C19H19N3O3/c1-3-14(2)22-25-19(24)21-18-10-6-16(7-11-18)12-15-4-8-17(9-5-15)20-13-23/h4-11H,3,12H2,1-2H3,(H,21,24)/b22-14-
InChIKeyOXDBKXYBRDNYBA-HMAPJEAMSA-N
MW337.38 g/mol
LogP4.58
Rot. Bonds6

About [(Z)-butan-2-ylideneamino] N-[4-[(4-isocyanatophenyl)methyl]phenyl]carbamate

[(Z)-butan-2-ylideneamino] N-[4-[(4-isocyanatophenyl)methyl]phenyl]carbamate (PubChem CID 135308146) has the molecular formula C19H19N3O3 and a molecular weight of 337.38 g/mol. Its IUPAC name is [(Z)-butan-2-ylideneamino] N-[4-[(4-isocyanatophenyl)methyl]phenyl]carbamate.

Molecular Properties

Compound Name[(Z)-butan-2-ylideneamino] N-[4-[(4-isocyanatophenyl)methyl]phenyl]carbamate
PubChem CID135308146
Molecular FormulaC19H19N3O3
Molecular Weight337.38 g/mol
Exact Mass337.14
IUPAC Name[(Z)-butan-2-ylideneamino] N-[4-[(4-isocyanatophenyl)methyl]phenyl]carbamate
SMILESCC/C(C)=N\OC(=O)Nc1ccc(Cc2ccc(N=C=O)cc2)cc1
InChIInChI=1S/C19H19N3O3/c1-3-14(2)22-25-19(24)21-18-10-6-16(7-11-18)12-15-4-8-17(9-5-15)20-13-23/h4-11H,3,12H2,1-2H3,(H,21,24)/b22-14-
InChIKeyOXDBKXYBRDNYBA-HMAPJEAMSA-N
XLogP4.58
TPSA80.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.38
LogP ≤ 54.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'}, {'alert_name': 'oxime_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

methyl N-[4-[(4-isocyanatophenyl)methyl]phenyl]carbamate
CID 11818380
4-[4-[[4-[(4-isocyanatophenyl)methyl]phenyl]carbamoyloxy]butoxy]butyl N-[4-[(4-isocyanatophenyl)methyl]phenyl]carbamate
CID 20730777
CID 59112165
CID 59112165
[2-methyl-4-[(2-methylpropan-2-yl)oxy]butan-2-yl] N-[4-[(4-isocyanatophenyl)methyl]phenyl]carbamate
CID 130347169
[4-[(4-isocyanatophenyl)methyl]anilino]methanol
CID 20588288
[(Z)-butan-2-ylideneamino] N-[7-[[(Z)-butan-2-ylideneamino]oxycarbonylamino]thianthren-2-yl]carbamate
CID 164732214
[3-[[4-[(4-isocyanatophenyl)methyl]phenyl]carbamoyloxy]phenyl] N-[4-[[4-[(3-hydroxyphenoxy)carbonylamino]phenyl]methyl]phenyl]carbamate
CID 89308837
3-[[4-[(4-isocyanatophenyl)methyl]phenyl]carbamoyloxy]propyl N-[4-[(4-cyanatophenyl)methyl]phenyl]carbamate
CID 58098525
benzyl N-(4-isocyanatophenyl)carbamate
CID 169355606
N-[4-[(4-isocyanatophenyl)methyl]phenyl]-N-[[4-[(4-isocyanatophenyl)methyl]phenyl]carbamoyl]formamide
CID 89025341
1-isocyanato-4-[(4-isocyanatophenyl)methyl]benzene;prop-2-enamide
CID 174974366
1,2,2,6,6-pentamethylpiperidin-4-ol;(1,2,2,6,6-pentamethylpiperidin-4-yl) N-[4-[(4-isocyanatophenyl)methyl]phenyl]carbamate;(1,2,2,6,6-pentamethylpiperidin-4-yl) N-[4-[(4-methylphenyl)methyl]phenyl]carbamate
CID 90704888

Frequently Asked Questions

What is the IUPAC name of [(Z)-butan-2-ylideneamino] N-[4-[(4-isocyanatophenyl)methyl]phenyl]carbamate?
The IUPAC name of [(Z)-butan-2-ylideneamino] N-[4-[(4-isocyanatophenyl)methyl]phenyl]carbamate (CID 135308146) is [(Z)-butan-2-ylideneamino] N-[4-[(4-isocyanatophenyl)methyl]phenyl]carbamate.
What is the SMILES notation for [(Z)-butan-2-ylideneamino] N-[4-[(4-isocyanatophenyl)methyl]phenyl]carbamate?
The canonical SMILES for [(Z)-butan-2-ylideneamino] N-[4-[(4-isocyanatophenyl)methyl]phenyl]carbamate is CC/C(C)=N\OC(=O)Nc1ccc(Cc2ccc(N=C=O)cc2)cc1.
What is the InChIKey of [(Z)-butan-2-ylideneamino] N-[4-[(4-isocyanatophenyl)methyl]phenyl]carbamate?
The InChIKey is OXDBKXYBRDNYBA-HMAPJEAMSA-N. The full InChI is InChI=1S/C19H19N3O3/c1-3-14(2)22-25-19(24)21-18-10-6-16(7-11-18)12-15-4-8-17(9-5-15)20-13-23/h4-11H,3,12H2,1-2H3,(H,21,24)/b22-14-.
What are the key properties of [(Z)-butan-2-ylideneamino] N-[4-[(4-isocyanatophenyl)methyl]phenyl]carbamate?
[(Z)-butan-2-ylideneamino] N-[4-[(4-isocyanatophenyl)methyl]phenyl]carbamate has a molecular weight of 337.38 g/mol, XLogP of 4.58, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z)-butan-2-ylideneamino] N-[4-[(4-isocyanatophenyl)methyl]phenyl]carbamate is sourced from PubChem (CID 135308146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).