N-[4-[[[3-(aminomethyl)phenyl]methyl-(2-phenoxyacetyl)amino]methyl]phenyl]-4-tert-butylbenzamide

C34H37N3O3 — CID 23826240

IUPACN-[4-[[[3-(aminomethyl)phenyl]methyl-(2-phenoxyacetyl)amino]methyl]phenyl]-4-tert-butylbenzamide
SMILESCC(C)(C)c1ccc(C(=O)Nc2ccc(CN(Cc3cccc(CN)c3)C(=O)COc3ccccc3)cc2)cc1
InChIInChI=1S/C34H37N3O3/c1-34(2,3)29-16-14-28(15-17-29)33(39)36-30-18-12-25(13-19-30)22-37(23-27-9-7-8-26(20-27)21-35)32(38)24-40-31-10-5-4-6-11-31/h4-20H,21-24,35H2,1-3H3,(H,36,39)
InChIKeyDOKGXDWLPPXUFH-UHFFFAOYSA-N
MW535.69 g/mol
LogP6.30
Rot. Bonds10

About N-[4-[[[3-(aminomethyl)phenyl]methyl-(2-phenoxyacetyl)amino]methyl]phenyl]-4-tert-butylbenzamide

N-[4-[[[3-(aminomethyl)phenyl]methyl-(2-phenoxyacetyl)amino]methyl]phenyl]-4-tert-butylbenzamide (PubChem CID 23826240) has the molecular formula C34H37N3O3 and a molecular weight of 535.69 g/mol. Its IUPAC name is N-[4-[[[3-(aminomethyl)phenyl]methyl-(2-phenoxyacetyl)amino]methyl]phenyl]-4-tert-butylbenzamide.

Molecular Properties

Compound NameN-[4-[[[3-(aminomethyl)phenyl]methyl-(2-phenoxyacetyl)amino]methyl]phenyl]-4-tert-butylbenzamide
PubChem CID23826240
Molecular FormulaC34H37N3O3
Molecular Weight535.69 g/mol
Exact Mass535.28
IUPAC NameN-[4-[[[3-(aminomethyl)phenyl]methyl-(2-phenoxyacetyl)amino]methyl]phenyl]-4-tert-butylbenzamide
SMILESCC(C)(C)c1ccc(C(=O)Nc2ccc(CN(Cc3cccc(CN)c3)C(=O)COc3ccccc3)cc2)cc1
InChIInChI=1S/C34H37N3O3/c1-34(2,3)29-16-14-28(15-17-29)33(39)36-30-18-12-25(13-19-30)22-37(23-27-9-7-8-26(20-27)21-35)32(38)24-40-31-10-5-4-6-11-31/h4-20H,21-24,35H2,1-3H3,(H,36,39)
InChIKeyDOKGXDWLPPXUFH-UHFFFAOYSA-N
XLogP6.30
TPSA84.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500535.69
LogP ≤ 56.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[4-[[[3-(aminomethyl)phenyl]methyl-(2-phenoxyacetyl)amino]methyl]phenyl]thiophene-2-carboxamide
CID 23878742
N-[(4-tert-butylphenyl)methyl]-N-[(4-chlorophenyl)methyl]-2-phenoxyacetamide
CID 141107916
N-[4-[[[3-(aminomethyl)phenyl]methyl-[2-(4-methoxyphenyl)acetyl]amino]methyl]phenyl]-4-fluorobenzamide
CID 23994598
N-[3-[[3-aminopropyl(benzoyl)amino]methyl]phenyl]-4-tert-butylbenzamide
CID 23798992
N-benzyl-2-(4-tert-butylphenoxy)-N-(furan-2-ylmethyl)acetamide
CID 18830857
4-tert-butyl-N-(4-phenoxyphenyl)benzamide
CID 675709
2-[4-[(4-tert-butylbenzoyl)amino]phenoxy]acetate
CID 6952976
4-tert-butyl-N-[4-[[[2-(4-phenylphenoxy)acetyl]amino]carbamoyl]phenyl]benzamide
CID 4513398
N-[4-[[(3-amino-2,2-dimethylpropyl)-(cyclopropanecarbonyl)amino]methyl]phenyl]-4-tert-butylbenzamide
CID 23829184
2-[benzyl-[[4-[(4-hexoxybenzoyl)amino]phenyl]methyl]amino]-2-oxoacetic acid
CID 10239010
4-[4-(aminomethyl)phenyl]-N-phenylbenzamide
CID 91665672
2-(4-acetamidophenoxy)-N-benzyl-N-tert-butylacetamide
CID 7640062

Frequently Asked Questions

What is the IUPAC name of N-[4-[[[3-(aminomethyl)phenyl]methyl-(2-phenoxyacetyl)amino]methyl]phenyl]-4-tert-butylbenzamide?
The IUPAC name of N-[4-[[[3-(aminomethyl)phenyl]methyl-(2-phenoxyacetyl)amino]methyl]phenyl]-4-tert-butylbenzamide (CID 23826240) is N-[4-[[[3-(aminomethyl)phenyl]methyl-(2-phenoxyacetyl)amino]methyl]phenyl]-4-tert-butylbenzamide.
What is the SMILES notation for N-[4-[[[3-(aminomethyl)phenyl]methyl-(2-phenoxyacetyl)amino]methyl]phenyl]-4-tert-butylbenzamide?
The canonical SMILES for N-[4-[[[3-(aminomethyl)phenyl]methyl-(2-phenoxyacetyl)amino]methyl]phenyl]-4-tert-butylbenzamide is CC(C)(C)c1ccc(C(=O)Nc2ccc(CN(Cc3cccc(CN)c3)C(=O)COc3ccccc3)cc2)cc1.
What is the InChIKey of N-[4-[[[3-(aminomethyl)phenyl]methyl-(2-phenoxyacetyl)amino]methyl]phenyl]-4-tert-butylbenzamide?
The InChIKey is DOKGXDWLPPXUFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H37N3O3/c1-34(2,3)29-16-14-28(15-17-29)33(39)36-30-18-12-25(13-19-30)22-37(23-27-9-7-8-26(20-27)21-35)32(38)24-40-31-10-5-4-6-11-31/h4-20H,21-24,35H2,1-3H3,(H,36,39).
What are the key properties of N-[4-[[[3-(aminomethyl)phenyl]methyl-(2-phenoxyacetyl)amino]methyl]phenyl]-4-tert-butylbenzamide?
N-[4-[[[3-(aminomethyl)phenyl]methyl-(2-phenoxyacetyl)amino]methyl]phenyl]-4-tert-butylbenzamide has a molecular weight of 535.69 g/mol, XLogP of 6.30, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[[3-(aminomethyl)phenyl]methyl-(2-phenoxyacetyl)amino]methyl]phenyl]-4-tert-butylbenzamide is sourced from PubChem (CID 23826240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).