CID 59112165

C24H28N3O4 — CID 59112165

IUPAC—
SMILESCC1(C)CC(OC(=O)Nc2ccc(Cc3ccc(N=C=O)cc3)cc2)CC(C)(C)N1[O]
InChIInChI=1S/C24H28N3O4/c1-23(2)14-21(15-24(3,4)27(23)30)31-22(29)26-20-11-7-18(8-12-20)13-17-5-9-19(10-6-17)25-16-28/h5-12,21H,13-15H2,1-4H3,(H,26,29)
InChIKeyACRSIOGJVUKRJN-UHFFFAOYSA-N
MW422.51 g/mol
LogP5.16
Rot. Bonds5

About CID 59112165

CID 59112165 (PubChem CID 59112165) has the molecular formula C24H28N3O4 and a molecular weight of 422.51 g/mol.

Molecular Properties

Compound NameCID 59112165
PubChem CID59112165
Molecular FormulaC24H28N3O4
Molecular Weight422.51 g/mol
Exact Mass422.21
IUPAC Name—
SMILESCC1(C)CC(OC(=O)Nc2ccc(Cc3ccc(N=C=O)cc3)cc2)CC(C)(C)N1[O]
InChIInChI=1S/C24H28N3O4/c1-23(2)14-21(15-24(3,4)27(23)30)31-22(29)26-20-11-7-18(8-12-20)13-17-5-9-19(10-6-17)25-16-28/h5-12,21H,13-15H2,1-4H3,(H,26,29)
InChIKeyACRSIOGJVUKRJN-UHFFFAOYSA-N
XLogP5.16
TPSA90.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.51
LogP ≤ 55.16
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'}

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Related Compounds

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
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
[(Z)-butan-2-ylideneamino] N-[4-[(4-isocyanatophenyl)methyl]phenyl]carbamate
CID 135308146
[2-methyl-4-[(2-methylpropan-2-yl)oxy]butan-2-yl] N-[4-[(4-isocyanatophenyl)methyl]phenyl]carbamate
CID 130347169
[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
[4-[(4-isocyanatophenyl)methyl]anilino]methanol
CID 20588288
(1,2,2,6,6-pentamethylpiperidin-4-yl) N-(3-isocyanato-2-methylphenyl)carbamate
CID 59745322
benzyl N-(4-isocyanatophenyl)carbamate
CID 169355606
N-[4-[(4-isocyanatophenyl)methyl]phenyl]-N-[[4-[(4-isocyanatophenyl)methyl]phenyl]carbamoyl]formamide
CID 89025341
(2,2,6,6-tetramethylpiperidin-4-yl) N-[4-[[4-[(2,4-ditert-butylphenoxy)carbonylamino]phenyl]methyl]phenyl]carbamate
CID 91992076

Frequently Asked Questions

What is the IUPAC name of CID 59112165?
The IUPAC name of CID 59112165 (CID 59112165) is not available.
What is the SMILES notation for CID 59112165?
The canonical SMILES for CID 59112165 is CC1(C)CC(OC(=O)Nc2ccc(Cc3ccc(N=C=O)cc3)cc2)CC(C)(C)N1[O].
What is the InChIKey of CID 59112165?
The InChIKey is ACRSIOGJVUKRJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N3O4/c1-23(2)14-21(15-24(3,4)27(23)30)31-22(29)26-20-11-7-18(8-12-20)13-17-5-9-19(10-6-17)25-16-28/h5-12,21H,13-15H2,1-4H3,(H,26,29).
What are the key properties of CID 59112165?
CID 59112165 has a molecular weight of 422.51 g/mol, XLogP of 5.16, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 59112165 is sourced from PubChem (CID 59112165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).