[(E)-butan-2-ylideneamino] N-[4-[[4-[[(E)-butan-2-ylideneamino]oxycarbonylamino]phenyl]methyl]phenyl]carbamate

C23H28N4O4 — CID 91808930

IUPAC[(E)-butan-2-ylideneamino] N-[4-[[4-[[(E)-butan-2-ylideneamino]oxycarbonylamino]phenyl]methyl]phenyl]carbamate
SMILESCC/C(C)=N/OC(=O)Nc1ccc(Cc2ccc(NC(=O)O/N=C(\C)CC)cc2)cc1
InChIInChI=1S/C23H28N4O4/c1-5-16(3)26-30-22(28)24-20-11-7-18(8-12-20)15-19-9-13-21(14-10-19)25-23(29)31-27-17(4)6-2/h7-14H,5-6,15H2,1-4H3,(H,24,28)(H,25,29)/b26-16+,27-17+
InChIKeyDRZWGRAUXYXXLT-CTVDDJEBSA-N
MW424.50 g/mol
LogP5.95
Rot. Bonds8

About [(E)-butan-2-ylideneamino] N-[4-[[4-[[(E)-butan-2-ylideneamino]oxycarbonylamino]phenyl]methyl]phenyl]carbamate

[(E)-butan-2-ylideneamino] N-[4-[[4-[[(E)-butan-2-ylideneamino]oxycarbonylamino]phenyl]methyl]phenyl]carbamate (PubChem CID 91808930) has the molecular formula C23H28N4O4 and a molecular weight of 424.50 g/mol. Its IUPAC name is [(E)-butan-2-ylideneamino] N-[4-[[4-[[(E)-butan-2-ylideneamino]oxycarbonylamino]phenyl]methyl]phenyl]carbamate.

Molecular Properties

Compound Name[(E)-butan-2-ylideneamino] N-[4-[[4-[[(E)-butan-2-ylideneamino]oxycarbonylamino]phenyl]methyl]phenyl]carbamate
PubChem CID91808930
Molecular FormulaC23H28N4O4
Molecular Weight424.50 g/mol
Exact Mass424.21
IUPAC Name[(E)-butan-2-ylideneamino] N-[4-[[4-[[(E)-butan-2-ylideneamino]oxycarbonylamino]phenyl]methyl]phenyl]carbamate
SMILESCC/C(C)=N/OC(=O)Nc1ccc(Cc2ccc(NC(=O)O/N=C(\C)CC)cc2)cc1
InChIInChI=1S/C23H28N4O4/c1-5-16(3)26-30-22(28)24-20-11-7-18(8-12-20)15-19-9-13-21(14-10-19)25-23(29)31-27-17(4)6-2/h7-14H,5-6,15H2,1-4H3,(H,24,28)(H,25,29)/b26-16+,27-17+
InChIKeyDRZWGRAUXYXXLT-CTVDDJEBSA-N
XLogP5.95
TPSA101.38 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.50
LogP ≤ 55.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', '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

N,N'-Diacetylbenzidine
CID 11942
Dimethyl 4',4''-methylenedicarbanilate
CID 99337
4',4''-Methylenebis(acetanilide)
CID 94990
C,C'-Diethyl N,N'-(methylenedi-4,1-phenylene)bis(carbamate)
CID 82348
Diacetyldiphenylurea bisguanylhydrazone
CID 6328182
N-(4-methylphenyl)carbamic acid (cyclopentylideneamino) ester
CID 819097
4-(dimethylamino)benzaldehyde O-(anilinocarbonyl)oxime
CID 5337721
4-(dimethylamino)benzaldehyde O-{[(4-methylphenyl)amino]carbonyl}oxime
CID 5722523
1-Biphenyl-3-yl-ethanone, O-(phenylaminocarbonyl)oxime
CID 44482522
1-Biphenyl-4-yl-ethanone, O-(phenylaminocarbonyl)oxime
CID 44482524
1-Biphenyl-3-yl-ethanone, O-(4-fluorophenylaminocarbonyl)oxime
CID 49862911
N-(4-{4-[(aminocarbonyl)amino]benzyl}phenyl)urea
CID 318591

Frequently Asked Questions

What is the IUPAC name of [(E)-butan-2-ylideneamino] N-[4-[[4-[[(E)-butan-2-ylideneamino]oxycarbonylamino]phenyl]methyl]phenyl]carbamate?
The IUPAC name of [(E)-butan-2-ylideneamino] N-[4-[[4-[[(E)-butan-2-ylideneamino]oxycarbonylamino]phenyl]methyl]phenyl]carbamate (CID 91808930) is [(E)-butan-2-ylideneamino] N-[4-[[4-[[(E)-butan-2-ylideneamino]oxycarbonylamino]phenyl]methyl]phenyl]carbamate.
What is the SMILES notation for [(E)-butan-2-ylideneamino] N-[4-[[4-[[(E)-butan-2-ylideneamino]oxycarbonylamino]phenyl]methyl]phenyl]carbamate?
The canonical SMILES for [(E)-butan-2-ylideneamino] N-[4-[[4-[[(E)-butan-2-ylideneamino]oxycarbonylamino]phenyl]methyl]phenyl]carbamate is CC/C(C)=N/OC(=O)Nc1ccc(Cc2ccc(NC(=O)O/N=C(\C)CC)cc2)cc1.
What is the InChIKey of [(E)-butan-2-ylideneamino] N-[4-[[4-[[(E)-butan-2-ylideneamino]oxycarbonylamino]phenyl]methyl]phenyl]carbamate?
The InChIKey is DRZWGRAUXYXXLT-CTVDDJEBSA-N. The full InChI is InChI=1S/C23H28N4O4/c1-5-16(3)26-30-22(28)24-20-11-7-18(8-12-20)15-19-9-13-21(14-10-19)25-23(29)31-27-17(4)6-2/h7-14H,5-6,15H2,1-4H3,(H,24,28)(H,25,29)/b26-16+,27-17+.
What are the key properties of [(E)-butan-2-ylideneamino] N-[4-[[4-[[(E)-butan-2-ylideneamino]oxycarbonylamino]phenyl]methyl]phenyl]carbamate?
[(E)-butan-2-ylideneamino] N-[4-[[4-[[(E)-butan-2-ylideneamino]oxycarbonylamino]phenyl]methyl]phenyl]carbamate has a molecular weight of 424.50 g/mol, XLogP of 5.95, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-butan-2-ylideneamino] N-[4-[[4-[[(E)-butan-2-ylideneamino]oxycarbonylamino]phenyl]methyl]phenyl]carbamate is sourced from PubChem (CID 91808930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).