3-[[2-amino-3-(4-butylphenyl)-2-methylpropoxy]methyl]-N-benzyl-5-[methylsulfonyl(propyl)amino]benzamide

C33H45N3O4S — CID 143231626

IUPAC3-[[2-amino-3-(4-butylphenyl)-2-methylpropoxy]methyl]-N-benzyl-5-[methylsulfonyl(propyl)amino]benzamide
SMILESCCCCc1ccc(CC(C)(N)COCc2cc(C(=O)NCc3ccccc3)cc(N(CCC)S(C)(=O)=O)c2)cc1
InChIInChI=1S/C33H45N3O4S/c1-5-7-11-26-14-16-27(17-15-26)22-33(3,34)25-40-24-29-19-30(32(37)35-23-28-12-9-8-10-13-28)21-31(20-29)36(18-6-2)41(4,38)39/h8-10,12-17,19-21H,5-7,11,18,22-25,34H2,1-4H3,(H,35,37)
InChIKeyDAYKZAPUWGWVGI-UHFFFAOYSA-N
MW579.81 g/mol
LogP5.61
Rot. Bonds16

About 3-[[2-amino-3-(4-butylphenyl)-2-methylpropoxy]methyl]-N-benzyl-5-[methylsulfonyl(propyl)amino]benzamide

3-[[2-amino-3-(4-butylphenyl)-2-methylpropoxy]methyl]-N-benzyl-5-[methylsulfonyl(propyl)amino]benzamide (PubChem CID 143231626) has the molecular formula C33H45N3O4S and a molecular weight of 579.81 g/mol. Its IUPAC name is 3-[[2-amino-3-(4-butylphenyl)-2-methylpropoxy]methyl]-N-benzyl-5-[methylsulfonyl(propyl)amino]benzamide.

Molecular Properties

Compound Name3-[[2-amino-3-(4-butylphenyl)-2-methylpropoxy]methyl]-N-benzyl-5-[methylsulfonyl(propyl)amino]benzamide
PubChem CID143231626
Molecular FormulaC33H45N3O4S
Molecular Weight579.81 g/mol
Exact Mass579.31
IUPAC Name3-[[2-amino-3-(4-butylphenyl)-2-methylpropoxy]methyl]-N-benzyl-5-[methylsulfonyl(propyl)amino]benzamide
SMILESCCCCc1ccc(CC(C)(N)COCc2cc(C(=O)NCc3ccccc3)cc(N(CCC)S(C)(=O)=O)c2)cc1
InChIInChI=1S/C33H45N3O4S/c1-5-7-11-26-14-16-27(17-15-26)22-33(3,34)25-40-24-29-19-30(32(37)35-23-28-12-9-8-10-13-28)21-31(20-29)36(18-6-2)41(4,38)39/h8-10,12-17,19-21H,5-7,11,18,22-25,34H2,1-4H3,(H,35,37)
InChIKeyDAYKZAPUWGWVGI-UHFFFAOYSA-N
XLogP5.61
TPSA101.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds16
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500579.81
LogP ≤ 55.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3-[(2-amino-2-methyl-3-phenylpropoxy)methyl]-5-[methylsulfonyl(propyl)amino]-N-pent-3-yn-2-ylbenzamide
CID 87632213
N-[3-[[(2R)-2-amino-2-methyl-3-phenylpropoxy]methyl]-5-[(E)-2-(2-methylcyclopropyl)ethenyl]phenyl]-N-propylmethanesulfonamide
CID 11271368
3-[(2-amino-2-methyl-3-phenylpropoxy)methyl]-N-benzyl-5-(1-isocyanocyclopentyl)benzamide
CID 58856355
3-[5-[(2R)-2-amino-1-phenylpropan-2-yl]-1,3,4-oxadiazol-2-yl]-5-[methylsulfonyl(propyl)amino]benzoic acid
CID 58990070
4-butyl-N-[[4-[(tert-butylsulfonylamino)methyl]phenyl]methyl]benzamide
CID 58145312
N-[3-[(2-amino-2-methyl-3-phenylpropoxy)methyl]-5-(2-propylpyrrolidine-1-carbonyl)phenyl]butane-1-sulfonamide
CID 91201892
(4-butylphenyl)methylcarbamic acid
CID 22507604
N-benzyl-3-[2-(4-butylanilino)-2-oxoethoxy]benzamide
CID 7492302
N-benzyl-5-[butyl(methyl)amino]pyridine-3-carboxamide
CID 109231681
N-benzyl-3-[methylsulfonyl(3-phenylpropyl)amino]propanamide
CID 113140705
3-[[(2-amino-2-methyl-3-phenylpropyl)amino]methyl]-N-[(1R)-1-(4-fluorophenyl)ethyl]-5-[methyl(methylsulfonyl)amino]benzamide
CID 11398387
N-benzyl-3-(4-ethyl-N-methylsulfonylanilino)propanamide
CID 113142800

Frequently Asked Questions

What is the IUPAC name of 3-[[2-amino-3-(4-butylphenyl)-2-methylpropoxy]methyl]-N-benzyl-5-[methylsulfonyl(propyl)amino]benzamide?
The IUPAC name of 3-[[2-amino-3-(4-butylphenyl)-2-methylpropoxy]methyl]-N-benzyl-5-[methylsulfonyl(propyl)amino]benzamide (CID 143231626) is 3-[[2-amino-3-(4-butylphenyl)-2-methylpropoxy]methyl]-N-benzyl-5-[methylsulfonyl(propyl)amino]benzamide.
What is the SMILES notation for 3-[[2-amino-3-(4-butylphenyl)-2-methylpropoxy]methyl]-N-benzyl-5-[methylsulfonyl(propyl)amino]benzamide?
The canonical SMILES for 3-[[2-amino-3-(4-butylphenyl)-2-methylpropoxy]methyl]-N-benzyl-5-[methylsulfonyl(propyl)amino]benzamide is CCCCc1ccc(CC(C)(N)COCc2cc(C(=O)NCc3ccccc3)cc(N(CCC)S(C)(=O)=O)c2)cc1.
What is the InChIKey of 3-[[2-amino-3-(4-butylphenyl)-2-methylpropoxy]methyl]-N-benzyl-5-[methylsulfonyl(propyl)amino]benzamide?
The InChIKey is DAYKZAPUWGWVGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H45N3O4S/c1-5-7-11-26-14-16-27(17-15-26)22-33(3,34)25-40-24-29-19-30(32(37)35-23-28-12-9-8-10-13-28)21-31(20-29)36(18-6-2)41(4,38)39/h8-10,12-17,19-21H,5-7,11,18,22-25,34H2,1-4H3,(H,35,37).
What are the key properties of 3-[[2-amino-3-(4-butylphenyl)-2-methylpropoxy]methyl]-N-benzyl-5-[methylsulfonyl(propyl)amino]benzamide?
3-[[2-amino-3-(4-butylphenyl)-2-methylpropoxy]methyl]-N-benzyl-5-[methylsulfonyl(propyl)amino]benzamide has a molecular weight of 579.81 g/mol, XLogP of 5.61, 16 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-amino-3-(4-butylphenyl)-2-methylpropoxy]methyl]-N-benzyl-5-[methylsulfonyl(propyl)amino]benzamide is sourced from PubChem (CID 143231626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).