N-(3-amino-2,2-dimethylpropyl)-N-[(4-benzamidophenyl)methyl]-4-cyanobenzamide

C27H28N4O2 — CID 23824787

IUPACN-(3-amino-2,2-dimethylpropyl)-N-[(4-benzamidophenyl)methyl]-4-cyanobenzamide
SMILESCC(C)(CN)CN(Cc1ccc(NC(=O)c2ccccc2)cc1)C(=O)c1ccc(C#N)cc1
InChIInChI=1S/C27H28N4O2/c1-27(2,18-29)19-31(26(33)23-12-8-20(16-28)9-13-23)17-21-10-14-24(15-11-21)30-25(32)22-6-4-3-5-7-22/h3-15H,17-19,29H2,1-2H3,(H,30,32)
InChIKeyFRCHJRWLZLOEMF-UHFFFAOYSA-N
MW440.55 g/mol
LogP4.44
Rot. Bonds8

About N-(3-amino-2,2-dimethylpropyl)-N-[(4-benzamidophenyl)methyl]-4-cyanobenzamide

N-(3-amino-2,2-dimethylpropyl)-N-[(4-benzamidophenyl)methyl]-4-cyanobenzamide (PubChem CID 23824787) has the molecular formula C27H28N4O2 and a molecular weight of 440.55 g/mol. Its IUPAC name is N-(3-amino-2,2-dimethylpropyl)-N-[(4-benzamidophenyl)methyl]-4-cyanobenzamide.

Molecular Properties

Compound NameN-(3-amino-2,2-dimethylpropyl)-N-[(4-benzamidophenyl)methyl]-4-cyanobenzamide
PubChem CID23824787
Molecular FormulaC27H28N4O2
Molecular Weight440.55 g/mol
Exact Mass440.22
IUPAC NameN-(3-amino-2,2-dimethylpropyl)-N-[(4-benzamidophenyl)methyl]-4-cyanobenzamide
SMILESCC(C)(CN)CN(Cc1ccc(NC(=O)c2ccccc2)cc1)C(=O)c1ccc(C#N)cc1
InChIInChI=1S/C27H28N4O2/c1-27(2,18-29)19-31(26(33)23-12-8-20(16-28)9-13-23)17-21-10-14-24(15-11-21)30-25(32)22-6-4-3-5-7-22/h3-15H,17-19,29H2,1-2H3,(H,30,32)
InChIKeyFRCHJRWLZLOEMF-UHFFFAOYSA-N
XLogP4.44
TPSA99.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.55
LogP ≤ 54.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-(3-amino-2,2-dimethylpropyl)-N-[[4-[(4-cyanobenzoyl)amino]phenyl]methyl]-1,3-benzodioxole-5-carboxamide
CID 23793568
[2-[[4-[[(3-amino-2,2-dimethylpropyl)-(4-cyanobenzoyl)amino]methyl]phenyl]carbamoyl]phenyl] acetate
CID 23742160
4-benzamido-N-[(4-cyanophenyl)methyl]-N-propylbenzamide
CID 55593914
N-[(5-acetamido-2-chlorophenyl)methyl]-N-(3-amino-2,2-dimethylpropyl)-4-cyanobenzamide
CID 23938506
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
N-[4-[[(3-amino-2,2-dimethylpropyl)-(cyclopropanecarbonyl)amino]methyl]phenyl]-4-tert-butylbenzamide
CID 23829184
4-N-[(4-cyanophenyl)methyl]-4-N-methyl-1-N-(4-methylphenyl)benzene-1,4-dicarboxamide
CID 178070557
4-N-[(4-cyanophenyl)methyl]-1-N-(4-fluorophenyl)-4-N-methylbenzene-1,4-dicarboxamide
CID 178070523
N-[4-[[(3-amino-2,2-dimethylpropyl)-(1,3-benzodioxole-5-carbonyl)amino]methyl]phenyl]pyridine-3-carboxamide
CID 23880697
1-(3-amino-2,2-dimethylpropyl)-3-(4-cyanophenyl)-1-methylurea
CID 79652704
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 N-(3-amino-2,2-dimethylpropyl)-N-[(4-benzamidophenyl)methyl]-4-cyanobenzamide?
The IUPAC name of N-(3-amino-2,2-dimethylpropyl)-N-[(4-benzamidophenyl)methyl]-4-cyanobenzamide (CID 23824787) is N-(3-amino-2,2-dimethylpropyl)-N-[(4-benzamidophenyl)methyl]-4-cyanobenzamide.
What is the SMILES notation for N-(3-amino-2,2-dimethylpropyl)-N-[(4-benzamidophenyl)methyl]-4-cyanobenzamide?
The canonical SMILES for N-(3-amino-2,2-dimethylpropyl)-N-[(4-benzamidophenyl)methyl]-4-cyanobenzamide is CC(C)(CN)CN(Cc1ccc(NC(=O)c2ccccc2)cc1)C(=O)c1ccc(C#N)cc1.
What is the InChIKey of N-(3-amino-2,2-dimethylpropyl)-N-[(4-benzamidophenyl)methyl]-4-cyanobenzamide?
The InChIKey is FRCHJRWLZLOEMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N4O2/c1-27(2,18-29)19-31(26(33)23-12-8-20(16-28)9-13-23)17-21-10-14-24(15-11-21)30-25(32)22-6-4-3-5-7-22/h3-15H,17-19,29H2,1-2H3,(H,30,32).
What are the key properties of N-(3-amino-2,2-dimethylpropyl)-N-[(4-benzamidophenyl)methyl]-4-cyanobenzamide?
N-(3-amino-2,2-dimethylpropyl)-N-[(4-benzamidophenyl)methyl]-4-cyanobenzamide has a molecular weight of 440.55 g/mol, XLogP of 4.44, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-amino-2,2-dimethylpropyl)-N-[(4-benzamidophenyl)methyl]-4-cyanobenzamide is sourced from PubChem (CID 23824787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).