[2-[[4-[[(3-amino-2,2-dimethylpropyl)-(4-cyanobenzoyl)amino]methyl]phenyl]carbamoyl]phenyl] acetate

C29H30N4O4 — CID 23742160

IUPAC[2-[[4-[[(3-amino-2,2-dimethylpropyl)-(4-cyanobenzoyl)amino]methyl]phenyl]carbamoyl]phenyl] acetate
SMILESCC(=O)Oc1ccccc1C(=O)Nc1ccc(CN(CC(C)(C)CN)C(=O)c2ccc(C#N)cc2)cc1
InChIInChI=1S/C29H30N4O4/c1-20(34)37-26-7-5-4-6-25(26)27(35)32-24-14-10-22(11-15-24)17-33(19-29(2,3)18-31)28(36)23-12-8-21(16-30)9-13-23/h4-15H,17-19,31H2,1-3H3,(H,32,35)
InChIKeyWQOJJYGAKUKKOR-UHFFFAOYSA-N
MW498.58 g/mol
LogP4.36
Rot. Bonds9

About [2-[[4-[[(3-amino-2,2-dimethylpropyl)-(4-cyanobenzoyl)amino]methyl]phenyl]carbamoyl]phenyl] acetate

[2-[[4-[[(3-amino-2,2-dimethylpropyl)-(4-cyanobenzoyl)amino]methyl]phenyl]carbamoyl]phenyl] acetate (PubChem CID 23742160) has the molecular formula C29H30N4O4 and a molecular weight of 498.58 g/mol. Its IUPAC name is [2-[[4-[[(3-amino-2,2-dimethylpropyl)-(4-cyanobenzoyl)amino]methyl]phenyl]carbamoyl]phenyl] acetate.

Molecular Properties

Compound Name[2-[[4-[[(3-amino-2,2-dimethylpropyl)-(4-cyanobenzoyl)amino]methyl]phenyl]carbamoyl]phenyl] acetate
PubChem CID23742160
Molecular FormulaC29H30N4O4
Molecular Weight498.58 g/mol
Exact Mass498.23
IUPAC Name[2-[[4-[[(3-amino-2,2-dimethylpropyl)-(4-cyanobenzoyl)amino]methyl]phenyl]carbamoyl]phenyl] acetate
SMILESCC(=O)Oc1ccccc1C(=O)Nc1ccc(CN(CC(C)(C)CN)C(=O)c2ccc(C#N)cc2)cc1
InChIInChI=1S/C29H30N4O4/c1-20(34)37-26-7-5-4-6-25(26)27(35)32-24-14-10-22(11-15-24)17-33(19-29(2,3)18-31)28(36)23-12-8-21(16-30)9-13-23/h4-15H,17-19,31H2,1-3H3,(H,32,35)
InChIKeyWQOJJYGAKUKKOR-UHFFFAOYSA-N
XLogP4.36
TPSA125.52 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.58
LogP ≤ 54.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-(3-amino-2,2-dimethylpropyl)-N-[(4-benzamidophenyl)methyl]-4-cyanobenzamide
CID 23824787
N-(3-amino-2,2-dimethylpropyl)-N-[[4-[(4-cyanobenzoyl)amino]phenyl]methyl]-1,3-benzodioxole-5-carboxamide
CID 23793568
N-[(5-acetamido-2-chlorophenyl)methyl]-N-(3-amino-2,2-dimethylpropyl)-4-cyanobenzamide
CID 23938506
4-benzamido-N-[(4-cyanophenyl)methyl]-N-propylbenzamide
CID 55593914
N-(3-amino-2,2-dimethylpropyl)-4-cyano-N-[[3-(cyclopropanecarbonylamino)phenyl]methyl]benzamide
CID 23986790
N-(3-amino-2,2-dimethylpropyl)-N-[[2-chloro-5-[(2-phenoxyacetyl)amino]phenyl]methyl]-4-cyanobenzamide
CID 23995093
1-(3-amino-2,2-dimethylpropyl)-3-(4-cyanophenyl)-1-methylurea
CID 79652704
N-[4-[[(3-amino-2,2-dimethylpropyl)-(cyclohexanecarbonyl)amino]methyl]phenyl]-2-bromobenzamide
CID 23824744
methyl N-[4-[[(3-amino-2,2-dimethylpropyl)-(1,3-benzodioxole-5-carbonyl)amino]methyl]phenyl]carbamate
CID 23966237
4-N-[(4-cyanophenyl)methyl]-1-N-(4-fluorophenyl)-4-N-methylbenzene-1,4-dicarboxamide
CID 178070523
[2-[(4-iodophenyl)carbamoyl]phenyl] acetate
CID 3361929
N-(3-amino-2,2-dimethylpropyl)-N-[[2-chloro-5-(cyclohexanecarbonylamino)phenyl]methyl]-4-cyanobenzamide
CID 23848981

Frequently Asked Questions

What is the IUPAC name of [2-[[4-[[(3-amino-2,2-dimethylpropyl)-(4-cyanobenzoyl)amino]methyl]phenyl]carbamoyl]phenyl] acetate?
The IUPAC name of [2-[[4-[[(3-amino-2,2-dimethylpropyl)-(4-cyanobenzoyl)amino]methyl]phenyl]carbamoyl]phenyl] acetate (CID 23742160) is [2-[[4-[[(3-amino-2,2-dimethylpropyl)-(4-cyanobenzoyl)amino]methyl]phenyl]carbamoyl]phenyl] acetate.
What is the SMILES notation for [2-[[4-[[(3-amino-2,2-dimethylpropyl)-(4-cyanobenzoyl)amino]methyl]phenyl]carbamoyl]phenyl] acetate?
The canonical SMILES for [2-[[4-[[(3-amino-2,2-dimethylpropyl)-(4-cyanobenzoyl)amino]methyl]phenyl]carbamoyl]phenyl] acetate is CC(=O)Oc1ccccc1C(=O)Nc1ccc(CN(CC(C)(C)CN)C(=O)c2ccc(C#N)cc2)cc1.
What is the InChIKey of [2-[[4-[[(3-amino-2,2-dimethylpropyl)-(4-cyanobenzoyl)amino]methyl]phenyl]carbamoyl]phenyl] acetate?
The InChIKey is WQOJJYGAKUKKOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30N4O4/c1-20(34)37-26-7-5-4-6-25(26)27(35)32-24-14-10-22(11-15-24)17-33(19-29(2,3)18-31)28(36)23-12-8-21(16-30)9-13-23/h4-15H,17-19,31H2,1-3H3,(H,32,35).
What are the key properties of [2-[[4-[[(3-amino-2,2-dimethylpropyl)-(4-cyanobenzoyl)amino]methyl]phenyl]carbamoyl]phenyl] acetate?
[2-[[4-[[(3-amino-2,2-dimethylpropyl)-(4-cyanobenzoyl)amino]methyl]phenyl]carbamoyl]phenyl] acetate has a molecular weight of 498.58 g/mol, XLogP of 4.36, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[4-[[(3-amino-2,2-dimethylpropyl)-(4-cyanobenzoyl)amino]methyl]phenyl]carbamoyl]phenyl] acetate is sourced from PubChem (CID 23742160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).