tert-butyl N-[[4-[3-[benzyl(methyl)amino]propylcarbamoyl]phenyl]methyl]carbamate

C24H33N3O3 — CID 41307191

IUPACtert-butyl N-[[4-[3-[benzyl(methyl)amino]propylcarbamoyl]phenyl]methyl]carbamate
SMILESCN(CCCNC(=O)c1ccc(CNC(=O)OC(C)(C)C)cc1)Cc1ccccc1
InChIInChI=1S/C24H33N3O3/c1-24(2,3)30-23(29)26-17-19-11-13-21(14-12-19)22(28)25-15-8-16-27(4)18-20-9-6-5-7-10-20/h5-7,9-14H,8,15-18H2,1-4H3,(H,25,28)(H,26,29)
InChIKeyZJQJEVUBLYCVIV-UHFFFAOYSA-N
MW411.55 g/mol
LogP3.96
Rot. Bonds9

About tert-butyl N-[[4-[3-[benzyl(methyl)amino]propylcarbamoyl]phenyl]methyl]carbamate

tert-butyl N-[[4-[3-[benzyl(methyl)amino]propylcarbamoyl]phenyl]methyl]carbamate (PubChem CID 41307191) has the molecular formula C24H33N3O3 and a molecular weight of 411.55 g/mol. Its IUPAC name is tert-butyl N-[[4-[3-[benzyl(methyl)amino]propylcarbamoyl]phenyl]methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[[4-[3-[benzyl(methyl)amino]propylcarbamoyl]phenyl]methyl]carbamate
PubChem CID41307191
Molecular FormulaC24H33N3O3
Molecular Weight411.55 g/mol
Exact Mass411.25
IUPAC Nametert-butyl N-[[4-[3-[benzyl(methyl)amino]propylcarbamoyl]phenyl]methyl]carbamate
SMILESCN(CCCNC(=O)c1ccc(CNC(=O)OC(C)(C)C)cc1)Cc1ccccc1
InChIInChI=1S/C24H33N3O3/c1-24(2,3)30-23(29)26-17-19-11-13-21(14-12-19)22(28)25-15-8-16-27(4)18-20-9-6-5-7-10-20/h5-7,9-14H,8,15-18H2,1-4H3,(H,25,28)(H,26,29)
InChIKeyZJQJEVUBLYCVIV-UHFFFAOYSA-N
XLogP3.96
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.55
LogP ≤ 53.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[3-[3-[benzyl(methyl)amino]propylamino]propyl]carbamate
CID 130163649
4-N-[3-[benzyl(methyl)amino]propyl]benzene-1,4-dicarboxamide
CID 41306684
4-(2-aminoethyl)-N-[3-[benzyl(methyl)amino]propyl]benzamide
CID 113236698
benzyl-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]carbamic acid
CID 143832483
N-[3-[3-[benzyl(methyl)amino]propylamino]-3-oxopropyl]benzamide
CID 41306011
2-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]benzoyl]amino]-2-phenylpropanoic acid
CID 142057141
tert-butyl N-[4-(benzylcarbamoyl)phenyl]carbamate
CID 9041136
N-[3-[3-benzamidopropyl(methyl)amino]propyl]benzamide
CID 67474503
tert-butyl N-[2-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]benzoyl]amino]phenyl]carbamate
CID 58930614
tert-butyl 2-[3-[benzyl(methyl)amino]propylamino]acetate
CID 60680973
tert-butyl N-benzyl-N-[[4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylcarbamoyl]phenyl]methoxy]carbamate
CID 46184080
tert-butyl N-[[4-[(diaminoamino)methyl]phenyl]methyl]carbamate
CID 166772321

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[4-[3-[benzyl(methyl)amino]propylcarbamoyl]phenyl]methyl]carbamate?
The IUPAC name of tert-butyl N-[[4-[3-[benzyl(methyl)amino]propylcarbamoyl]phenyl]methyl]carbamate (CID 41307191) is tert-butyl N-[[4-[3-[benzyl(methyl)amino]propylcarbamoyl]phenyl]methyl]carbamate.
What is the SMILES notation for tert-butyl N-[[4-[3-[benzyl(methyl)amino]propylcarbamoyl]phenyl]methyl]carbamate?
The canonical SMILES for tert-butyl N-[[4-[3-[benzyl(methyl)amino]propylcarbamoyl]phenyl]methyl]carbamate is CN(CCCNC(=O)c1ccc(CNC(=O)OC(C)(C)C)cc1)Cc1ccccc1.
What is the InChIKey of tert-butyl N-[[4-[3-[benzyl(methyl)amino]propylcarbamoyl]phenyl]methyl]carbamate?
The InChIKey is ZJQJEVUBLYCVIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H33N3O3/c1-24(2,3)30-23(29)26-17-19-11-13-21(14-12-19)22(28)25-15-8-16-27(4)18-20-9-6-5-7-10-20/h5-7,9-14H,8,15-18H2,1-4H3,(H,25,28)(H,26,29).
What are the key properties of tert-butyl N-[[4-[3-[benzyl(methyl)amino]propylcarbamoyl]phenyl]methyl]carbamate?
tert-butyl N-[[4-[3-[benzyl(methyl)amino]propylcarbamoyl]phenyl]methyl]carbamate has a molecular weight of 411.55 g/mol, XLogP of 3.96, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[4-[3-[benzyl(methyl)amino]propylcarbamoyl]phenyl]methyl]carbamate is sourced from PubChem (CID 41307191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).