tert-butyl N-[3-[1-(3-benzamidophenyl)ethyl-methylcarbamoyl]phenyl]carbamate

C28H31N3O4 — CID 46533494

IUPACtert-butyl N-[3-[1-(3-benzamidophenyl)ethyl-methylcarbamoyl]phenyl]carbamate
SMILESCC(c1cccc(NC(=O)c2ccccc2)c1)N(C)C(=O)c1cccc(NC(=O)OC(C)(C)C)c1
InChIInChI=1S/C28H31N3O4/c1-19(21-13-9-15-23(17-21)29-25(32)20-11-7-6-8-12-20)31(5)26(33)22-14-10-16-24(18-22)30-27(34)35-28(2,3)4/h6-19H,1-5H3,(H,29,32)(H,30,34)
InChIKeyODILMMKTXDMQGC-UHFFFAOYSA-N
MW473.57 g/mol
LogP6.12
Rot. Bonds6

About tert-butyl N-[3-[1-(3-benzamidophenyl)ethyl-methylcarbamoyl]phenyl]carbamate

tert-butyl N-[3-[1-(3-benzamidophenyl)ethyl-methylcarbamoyl]phenyl]carbamate (PubChem CID 46533494) has the molecular formula C28H31N3O4 and a molecular weight of 473.57 g/mol. Its IUPAC name is tert-butyl N-[3-[1-(3-benzamidophenyl)ethyl-methylcarbamoyl]phenyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-[1-(3-benzamidophenyl)ethyl-methylcarbamoyl]phenyl]carbamate
PubChem CID46533494
Molecular FormulaC28H31N3O4
Molecular Weight473.57 g/mol
Exact Mass473.23
IUPAC Nametert-butyl N-[3-[1-(3-benzamidophenyl)ethyl-methylcarbamoyl]phenyl]carbamate
SMILESCC(c1cccc(NC(=O)c2ccccc2)c1)N(C)C(=O)c1cccc(NC(=O)OC(C)(C)C)c1
InChIInChI=1S/C28H31N3O4/c1-19(21-13-9-15-23(17-21)29-25(32)20-11-7-6-8-12-20)31(5)26(33)22-14-10-16-24(18-22)30-27(34)35-28(2,3)4/h6-19H,1-5H3,(H,29,32)(H,30,34)
InChIKeyODILMMKTXDMQGC-UHFFFAOYSA-N
XLogP6.12
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.57
LogP ≤ 56.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-benzamido-N-[1-(3-benzamidophenyl)ethyl]-N-methylbenzamide
CID 46537045
N-[(1R)-1-(3-benzamidophenyl)ethyl]-3-methoxy-N,4-dimethylbenzamide
CID 31870263
N-[1-(3-benzamidophenyl)ethyl]-N-methyl-3-nitrobenzamide
CID 46533511
N-[1-(3-benzamidophenyl)ethyl]-N-methylpyridine-3-carboxamide
CID 46514714
tert-butyl N-[3-[methyl(phenyl)carbamoyl]phenyl]carbamate
CID 46612138
N-[(1R)-1-(3-benzamidophenyl)ethyl]-N-methyl-3H-benzimidazole-5-carboxamide
CID 31869991
N-[(1R)-1-(3-benzamidophenyl)ethyl]-N,3-dimethyl-1,2-oxazole-5-carboxamide
CID 31870185
[3-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]carbamoyl]phenyl]carbamic acid
CID 18416506
tert-butyl N-[3-[[4-(methoxycarbonylamino)phenyl]carbamoyl]phenyl]carbamate
CID 55804923
N-[3-[(1R)-1-[cyclopentylmethylcarbamoyl(methyl)amino]ethyl]phenyl]benzamide
CID 94122244
N-[3-[(1S)-1-[cyclopentanecarbonyl(methyl)amino]ethyl]phenyl]benzamide
CID 51930710
N-[3-[1-[[(E)-3-(2-chlorophenyl)prop-2-enoyl]-methylamino]ethyl]phenyl]benzamide
CID 46533575

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-[1-(3-benzamidophenyl)ethyl-methylcarbamoyl]phenyl]carbamate?
The IUPAC name of tert-butyl N-[3-[1-(3-benzamidophenyl)ethyl-methylcarbamoyl]phenyl]carbamate (CID 46533494) is tert-butyl N-[3-[1-(3-benzamidophenyl)ethyl-methylcarbamoyl]phenyl]carbamate.
What is the SMILES notation for tert-butyl N-[3-[1-(3-benzamidophenyl)ethyl-methylcarbamoyl]phenyl]carbamate?
The canonical SMILES for tert-butyl N-[3-[1-(3-benzamidophenyl)ethyl-methylcarbamoyl]phenyl]carbamate is CC(c1cccc(NC(=O)c2ccccc2)c1)N(C)C(=O)c1cccc(NC(=O)OC(C)(C)C)c1.
What is the InChIKey of tert-butyl N-[3-[1-(3-benzamidophenyl)ethyl-methylcarbamoyl]phenyl]carbamate?
The InChIKey is ODILMMKTXDMQGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31N3O4/c1-19(21-13-9-15-23(17-21)29-25(32)20-11-7-6-8-12-20)31(5)26(33)22-14-10-16-24(18-22)30-27(34)35-28(2,3)4/h6-19H,1-5H3,(H,29,32)(H,30,34).
What are the key properties of tert-butyl N-[3-[1-(3-benzamidophenyl)ethyl-methylcarbamoyl]phenyl]carbamate?
tert-butyl N-[3-[1-(3-benzamidophenyl)ethyl-methylcarbamoyl]phenyl]carbamate has a molecular weight of 473.57 g/mol, XLogP of 6.12, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-[1-(3-benzamidophenyl)ethyl-methylcarbamoyl]phenyl]carbamate is sourced from PubChem (CID 46533494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).