tert-butyl N-[4-[[4-[[(3E)-hexa-1,3,5-trien-3-yl]amino]phenyl]carbamoyl]phenyl]carbamate

C24H27N3O3 — CID 157043838

IUPACtert-butyl N-[4-[[4-[[(3E)-hexa-1,3,5-trien-3-yl]amino]phenyl]carbamoyl]phenyl]carbamate
SMILESC=C/C=C(\C=C)Nc1ccc(NC(=O)c2ccc(NC(=O)OC(C)(C)C)cc2)cc1
InChIInChI=1S/C24H27N3O3/c1-6-8-18(7-2)25-19-13-15-20(16-14-19)26-22(28)17-9-11-21(12-10-17)27-23(29)30-24(3,4)5/h6-16,25H,1-2H2,3-5H3,(H,26,28)(H,27,29)/b18-8+
InChIKeyTUQZGAKNQSXQOQ-QGMBQPNBSA-N
MW405.50 g/mol
LogP5.95
Rot. Bonds7

About tert-butyl N-[4-[[4-[[(3E)-hexa-1,3,5-trien-3-yl]amino]phenyl]carbamoyl]phenyl]carbamate

tert-butyl N-[4-[[4-[[(3E)-hexa-1,3,5-trien-3-yl]amino]phenyl]carbamoyl]phenyl]carbamate (PubChem CID 157043838) has the molecular formula C24H27N3O3 and a molecular weight of 405.50 g/mol. Its IUPAC name is tert-butyl N-[4-[[4-[[(3E)-hexa-1,3,5-trien-3-yl]amino]phenyl]carbamoyl]phenyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-[[4-[[(3E)-hexa-1,3,5-trien-3-yl]amino]phenyl]carbamoyl]phenyl]carbamate
PubChem CID157043838
Molecular FormulaC24H27N3O3
Molecular Weight405.50 g/mol
Exact Mass405.21
IUPAC Nametert-butyl N-[4-[[4-[[(3E)-hexa-1,3,5-trien-3-yl]amino]phenyl]carbamoyl]phenyl]carbamate
SMILESC=C/C=C(\C=C)Nc1ccc(NC(=O)c2ccc(NC(=O)OC(C)(C)C)cc2)cc1
InChIInChI=1S/C24H27N3O3/c1-6-8-18(7-2)25-19-13-15-20(16-14-19)26-22(28)17-9-11-21(12-10-17)27-23(29)30-24(3,4)5/h6-16,25H,1-2H2,3-5H3,(H,26,28)(H,27,29)/b18-8+
InChIKeyTUQZGAKNQSXQOQ-QGMBQPNBSA-N
XLogP5.95
TPSA79.46 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500405.50
LogP ≤ 55.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-[4-[[4-[4-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]benzoyl]amino]benzoyl]phenyl]carbamoyl]phenyl]carbamate
CID 67687065
tert-butyl N-[4-(prop-2-enoylamino)phenyl]carbamate
CID 70001681
prop-2-enyl N-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]carbamate
CID 102027973
tert-butyl N-[4-(prop-2-enylamino)phenyl]carbamate
CID 112980140
tert-butyl N-[4-[(3-iodophenyl)carbamoyl]phenyl]carbamate
CID 26245474
tert-butyl N-[4-[(3-sulfamoylphenyl)carbamoyl]phenyl]carbamate
CID 9068676
tert-butyl N-[4-[(3-hydroxybenzoyl)amino]phenyl]carbamate
CID 131844196
tert-butyl N-[4-[2-[(4-hydroxybenzoyl)amino]ethylcarbamoyl]phenyl]carbamate
CID 55736690
tert-butyl N-[3-[[4-(methoxycarbonylamino)phenyl]carbamoyl]phenyl]carbamate
CID 55804923
tert-butyl N-[3-[(4-formylbenzoyl)amino]phenyl]carbamate
CID 134492042
4-[[4-[[4-[(2-methylpropan-2-yl)oxycarbonyl]benzoyl]amino]benzoyl]amino]benzoic acid
CID 155124786
tert-butyl N-[4-(pyridin-1-ium-1-ylcarbamoyl)phenyl]carbamate
CID 162767912

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-[[4-[[(3E)-hexa-1,3,5-trien-3-yl]amino]phenyl]carbamoyl]phenyl]carbamate?
The IUPAC name of tert-butyl N-[4-[[4-[[(3E)-hexa-1,3,5-trien-3-yl]amino]phenyl]carbamoyl]phenyl]carbamate (CID 157043838) is tert-butyl N-[4-[[4-[[(3E)-hexa-1,3,5-trien-3-yl]amino]phenyl]carbamoyl]phenyl]carbamate.
What is the SMILES notation for tert-butyl N-[4-[[4-[[(3E)-hexa-1,3,5-trien-3-yl]amino]phenyl]carbamoyl]phenyl]carbamate?
The canonical SMILES for tert-butyl N-[4-[[4-[[(3E)-hexa-1,3,5-trien-3-yl]amino]phenyl]carbamoyl]phenyl]carbamate is C=C/C=C(\C=C)Nc1ccc(NC(=O)c2ccc(NC(=O)OC(C)(C)C)cc2)cc1.
What is the InChIKey of tert-butyl N-[4-[[4-[[(3E)-hexa-1,3,5-trien-3-yl]amino]phenyl]carbamoyl]phenyl]carbamate?
The InChIKey is TUQZGAKNQSXQOQ-QGMBQPNBSA-N. The full InChI is InChI=1S/C24H27N3O3/c1-6-8-18(7-2)25-19-13-15-20(16-14-19)26-22(28)17-9-11-21(12-10-17)27-23(29)30-24(3,4)5/h6-16,25H,1-2H2,3-5H3,(H,26,28)(H,27,29)/b18-8+.
What are the key properties of tert-butyl N-[4-[[4-[[(3E)-hexa-1,3,5-trien-3-yl]amino]phenyl]carbamoyl]phenyl]carbamate?
tert-butyl N-[4-[[4-[[(3E)-hexa-1,3,5-trien-3-yl]amino]phenyl]carbamoyl]phenyl]carbamate has a molecular weight of 405.50 g/mol, XLogP of 5.95, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-[[4-[[(3E)-hexa-1,3,5-trien-3-yl]amino]phenyl]carbamoyl]phenyl]carbamate is sourced from PubChem (CID 157043838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).