tert-butyl N-[4-[[3-(phenacylideneamino)phenyl]carbamoyl]phenyl]carbamate

C26H25N3O4 — CID 90102050

IUPACtert-butyl N-[4-[[3-(phenacylideneamino)phenyl]carbamoyl]phenyl]carbamate
SMILESCC(C)(C)OC(=O)Nc1ccc(C(=O)Nc2cccc(/N=C/C(=O)c3ccccc3)c2)cc1
InChIInChI=1S/C26H25N3O4/c1-26(2,3)33-25(32)29-20-14-12-19(13-15-20)24(31)28-22-11-7-10-21(16-22)27-17-23(30)18-8-5-4-6-9-18/h4-17H,1-3H3,(H,28,31)(H,29,32)/b27-17+
InChIKeyYJKVHFJJFKXAKM-WPWMEQJKSA-N
MW443.50 g/mol
LogP5.87
Rot. Bonds6

About tert-butyl N-[4-[[3-(phenacylideneamino)phenyl]carbamoyl]phenyl]carbamate

tert-butyl N-[4-[[3-(phenacylideneamino)phenyl]carbamoyl]phenyl]carbamate (PubChem CID 90102050) has the molecular formula C26H25N3O4 and a molecular weight of 443.50 g/mol. Its IUPAC name is tert-butyl N-[4-[[3-(phenacylideneamino)phenyl]carbamoyl]phenyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-[[3-(phenacylideneamino)phenyl]carbamoyl]phenyl]carbamate
PubChem CID90102050
Molecular FormulaC26H25N3O4
Molecular Weight443.50 g/mol
Exact Mass443.18
IUPAC Nametert-butyl N-[4-[[3-(phenacylideneamino)phenyl]carbamoyl]phenyl]carbamate
SMILESCC(C)(C)OC(=O)Nc1ccc(C(=O)Nc2cccc(/N=C/C(=O)c3ccccc3)c2)cc1
InChIInChI=1S/C26H25N3O4/c1-26(2,3)33-25(32)29-20-14-12-19(13-15-20)24(31)28-22-11-7-10-21(16-22)27-17-23(30)18-8-5-4-6-9-18/h4-17H,1-3H3,(H,28,31)(H,29,32)/b27-17+
InChIKeyYJKVHFJJFKXAKM-WPWMEQJKSA-N
XLogP5.87
TPSA96.86 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.50
LogP ≤ 55.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

[3-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]carbamoyl]phenyl]carbamic acid
CID 18416506
tert-butyl N-[3-[[4-(methoxycarbonylamino)phenyl]carbamoyl]phenyl]carbamate
CID 55804923
tert-butyl N-[4-[(3-iodophenyl)carbamoyl]phenyl]carbamate
CID 26245474
benzyl N-[3-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]benzoyl]amino]phenyl]carbamate
CID 138515500
tert-butyl N-[3-[(4-formylbenzoyl)amino]phenyl]carbamate
CID 134492042
tert-butyl N-[4-[[3-(2-anilino-2-oxoethoxy)phenyl]carbamoyl]phenyl]carbamate
CID 55901961
tert-butyl N-[4-[(3-sulfamoylphenyl)carbamoyl]phenyl]carbamate
CID 9068676
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-[(3-hydroxybenzoyl)amino]phenyl]carbamate
CID 131844196
tert-butyl N-[N'-(4-benzamidophenyl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate
CID 135844989
tert-butyl N-[3-[[4-(pyridin-4-ylamino)phenyl]carbamoyl]phenyl]carbamate
CID 166833071
tert-butyl N-[3-[[4-(pyrrolidine-1-carbonyl)phenyl]carbamoyl]phenyl]carbamate
CID 55532756

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-[[3-(phenacylideneamino)phenyl]carbamoyl]phenyl]carbamate?
The IUPAC name of tert-butyl N-[4-[[3-(phenacylideneamino)phenyl]carbamoyl]phenyl]carbamate (CID 90102050) is tert-butyl N-[4-[[3-(phenacylideneamino)phenyl]carbamoyl]phenyl]carbamate.
What is the SMILES notation for tert-butyl N-[4-[[3-(phenacylideneamino)phenyl]carbamoyl]phenyl]carbamate?
The canonical SMILES for tert-butyl N-[4-[[3-(phenacylideneamino)phenyl]carbamoyl]phenyl]carbamate is CC(C)(C)OC(=O)Nc1ccc(C(=O)Nc2cccc(/N=C/C(=O)c3ccccc3)c2)cc1.
What is the InChIKey of tert-butyl N-[4-[[3-(phenacylideneamino)phenyl]carbamoyl]phenyl]carbamate?
The InChIKey is YJKVHFJJFKXAKM-WPWMEQJKSA-N. The full InChI is InChI=1S/C26H25N3O4/c1-26(2,3)33-25(32)29-20-14-12-19(13-15-20)24(31)28-22-11-7-10-21(16-22)27-17-23(30)18-8-5-4-6-9-18/h4-17H,1-3H3,(H,28,31)(H,29,32)/b27-17+.
What are the key properties of tert-butyl N-[4-[[3-(phenacylideneamino)phenyl]carbamoyl]phenyl]carbamate?
tert-butyl N-[4-[[3-(phenacylideneamino)phenyl]carbamoyl]phenyl]carbamate has a molecular weight of 443.50 g/mol, XLogP of 5.87, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-[[3-(phenacylideneamino)phenyl]carbamoyl]phenyl]carbamate is sourced from PubChem (CID 90102050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).