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

C19H21BrN2O3 — CID 141021076

IUPACtert-butyl N-[4-[[(3-bromobenzoyl)amino]methyl]phenyl]carbamate
SMILESCC(C)(C)OC(=O)Nc1ccc(CNC(=O)c2cccc(Br)c2)cc1
InChIInChI=1S/C19H21BrN2O3/c1-19(2,3)25-18(24)22-16-9-7-13(8-10-16)12-21-17(23)14-5-4-6-15(20)11-14/h4-11H,12H2,1-3H3,(H,21,23)(H,22,24)
InChIKeyYSBYHYFESBPWCM-UHFFFAOYSA-N
MW405.29 g/mol
LogP4.73
Rot. Bonds4

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

tert-butyl N-[4-[[(3-bromobenzoyl)amino]methyl]phenyl]carbamate (PubChem CID 141021076) has the molecular formula C19H21BrN2O3 and a molecular weight of 405.29 g/mol. Its IUPAC name is tert-butyl N-[4-[[(3-bromobenzoyl)amino]methyl]phenyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-[[(3-bromobenzoyl)amino]methyl]phenyl]carbamate
PubChem CID141021076
Molecular FormulaC19H21BrN2O3
Molecular Weight405.29 g/mol
Exact Mass404.07
IUPAC Nametert-butyl N-[4-[[(3-bromobenzoyl)amino]methyl]phenyl]carbamate
SMILESCC(C)(C)OC(=O)Nc1ccc(CNC(=O)c2cccc(Br)c2)cc1
InChIInChI=1S/C19H21BrN2O3/c1-19(2,3)25-18(24)22-16-9-7-13(8-10-16)12-21-17(23)14-5-4-6-15(20)11-14/h4-11H,12H2,1-3H3,(H,21,23)(H,22,24)
InChIKeyYSBYHYFESBPWCM-UHFFFAOYSA-N
XLogP4.73
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.29
LogP ≤ 54.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl N-[3-[(4-methylphenyl)methylcarbamoyl]phenyl]carbamate
CID 7669388
tert-butyl N-[4-(benzylcarbamoyl)phenyl]carbamate
CID 9041136
tert-butyl N-[3-[[4-(2,2,2-trifluoroethoxy)phenyl]methylcarbamoyl]phenyl]carbamate
CID 31166027
tert-butyl N-[3-[(3-chlorophenyl)methylcarbamoyl]phenyl]carbamate
CID 9209931
tert-butyl N-[3-[[3-(methoxymethyl)phenyl]methylcarbamoyl]phenyl]carbamate
CID 46470838
tert-butyl N-[1-[(3-bromobenzoyl)amino]-2-methylpropan-2-yl]carbamate
CID 110668964
tert-butyl N-[3-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]phenyl]carbamate
CID 24536954
3-bromo-N-[[4-(methoxymethyl)phenyl]methyl]benzamide
CID 39271149
tert-butyl N-[3-[[4-(methoxycarbonylamino)phenyl]carbamoyl]phenyl]carbamate
CID 55804923
methyl N-[4-[[[3-(methanesulfonamido)benzoyl]amino]methyl]phenyl]carbamate
CID 55846947
tert-butyl N-[3-[(2-methoxy-4-pyridinyl)methylcarbamoyl]phenyl]carbamate
CID 55539748
tert-butyl N-[4-[2-[(4-hydroxyphenyl)methylamino]-2-oxoethyl]phenyl]carbamate
CID 78847906

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-[[(3-bromobenzoyl)amino]methyl]phenyl]carbamate?
The IUPAC name of tert-butyl N-[4-[[(3-bromobenzoyl)amino]methyl]phenyl]carbamate (CID 141021076) is tert-butyl N-[4-[[(3-bromobenzoyl)amino]methyl]phenyl]carbamate.
What is the SMILES notation for tert-butyl N-[4-[[(3-bromobenzoyl)amino]methyl]phenyl]carbamate?
The canonical SMILES for tert-butyl N-[4-[[(3-bromobenzoyl)amino]methyl]phenyl]carbamate is CC(C)(C)OC(=O)Nc1ccc(CNC(=O)c2cccc(Br)c2)cc1.
What is the InChIKey of tert-butyl N-[4-[[(3-bromobenzoyl)amino]methyl]phenyl]carbamate?
The InChIKey is YSBYHYFESBPWCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21BrN2O3/c1-19(2,3)25-18(24)22-16-9-7-13(8-10-16)12-21-17(23)14-5-4-6-15(20)11-14/h4-11H,12H2,1-3H3,(H,21,23)(H,22,24).
What are the key properties of tert-butyl N-[4-[[(3-bromobenzoyl)amino]methyl]phenyl]carbamate?
tert-butyl N-[4-[[(3-bromobenzoyl)amino]methyl]phenyl]carbamate has a molecular weight of 405.29 g/mol, XLogP of 4.73, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-[[(3-bromobenzoyl)amino]methyl]phenyl]carbamate is sourced from PubChem (CID 141021076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).