tert-butyl N-[2-[3-(2-amino-5-chlorobenzoyl)phenyl]ethyl]carbamate

C20H23ClN2O3 — CID 18315389

IUPACtert-butyl N-[2-[3-(2-amino-5-chlorobenzoyl)phenyl]ethyl]carbamate
SMILESCC(C)(C)OC(=O)NCCc1cccc(C(=O)c2cc(Cl)ccc2N)c1
InChIInChI=1S/C20H23ClN2O3/c1-20(2,3)26-19(25)23-10-9-13-5-4-6-14(11-13)18(24)16-12-15(21)7-8-17(16)22/h4-8,11-12H,9-10,22H2,1-3H3,(H,23,25)
InChIKeyNGCQIPCBWBWCIB-UHFFFAOYSA-N
MW374.87 g/mol
LogP4.22
Rot. Bonds5

About tert-butyl N-[2-[3-(2-amino-5-chlorobenzoyl)phenyl]ethyl]carbamate

tert-butyl N-[2-[3-(2-amino-5-chlorobenzoyl)phenyl]ethyl]carbamate (PubChem CID 18315389) has the molecular formula C20H23ClN2O3 and a molecular weight of 374.87 g/mol. Its IUPAC name is tert-butyl N-[2-[3-(2-amino-5-chlorobenzoyl)phenyl]ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[3-(2-amino-5-chlorobenzoyl)phenyl]ethyl]carbamate
PubChem CID18315389
Molecular FormulaC20H23ClN2O3
Molecular Weight374.87 g/mol
Exact Mass374.14
IUPAC Nametert-butyl N-[2-[3-(2-amino-5-chlorobenzoyl)phenyl]ethyl]carbamate
SMILESCC(C)(C)OC(=O)NCCc1cccc(C(=O)c2cc(Cl)ccc2N)c1
InChIInChI=1S/C20H23ClN2O3/c1-20(2,3)26-19(25)23-10-9-13-5-4-6-14(11-13)18(24)16-12-15(21)7-8-17(16)22/h4-8,11-12H,9-10,22H2,1-3H3,(H,23,25)
InChIKeyNGCQIPCBWBWCIB-UHFFFAOYSA-N
XLogP4.22
TPSA81.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.87
LogP ≤ 54.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anthranil_one_A(38)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-[2-[4-(2-amino-5-chlorobenzoyl)phenyl]ethyl]carbamate
CID 18315378
tert-butyl N-[2-(3-carbamoylphenyl)ethyl]carbamate
CID 137389832
tert-butyl N-[2-[[N-[2-(3-chlorophenyl)ethyl]-N'-methylcarbamimidoyl]amino]ethyl]carbamate;hydroiodide
CID 111358247
tert-butyl N-[2-(4-amino-3-hydroxyphenyl)ethyl]carbamate
CID 170855746
tert-butyl N-[2-[3-(3-carbamoylphenyl)phenyl]ethyl]carbamate
CID 59316412
methyl N-[2-(3-chlorophenyl)ethyl]carbamate
CID 897069
tert-butyl N-[2-(4-amino-3-methoxyphenyl)ethyl]carbamate
CID 22981165
tert-butyl N-[4-[(3-chlorobenzoyl)amino]butyl]carbamate
CID 139824741
tert-butyl N-[2-(3-bromo-4-chlorophenyl)ethyl]carbamate
CID 68945213
tert-butyl N-(2-phenylethyl)carbamate;ethane
CID 177159157
tert-butyl N-[2-[2-(4-chlorophenyl)ethylcarbamoylamino]ethyl]carbamate
CID 108864604
tert-butyl N-[4-(3-aminophenyl)butyl]carbamate
CID 122523747

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[3-(2-amino-5-chlorobenzoyl)phenyl]ethyl]carbamate?
The IUPAC name of tert-butyl N-[2-[3-(2-amino-5-chlorobenzoyl)phenyl]ethyl]carbamate (CID 18315389) is tert-butyl N-[2-[3-(2-amino-5-chlorobenzoyl)phenyl]ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[3-(2-amino-5-chlorobenzoyl)phenyl]ethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[3-(2-amino-5-chlorobenzoyl)phenyl]ethyl]carbamate is CC(C)(C)OC(=O)NCCc1cccc(C(=O)c2cc(Cl)ccc2N)c1.
What is the InChIKey of tert-butyl N-[2-[3-(2-amino-5-chlorobenzoyl)phenyl]ethyl]carbamate?
The InChIKey is NGCQIPCBWBWCIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23ClN2O3/c1-20(2,3)26-19(25)23-10-9-13-5-4-6-14(11-13)18(24)16-12-15(21)7-8-17(16)22/h4-8,11-12H,9-10,22H2,1-3H3,(H,23,25).
What are the key properties of tert-butyl N-[2-[3-(2-amino-5-chlorobenzoyl)phenyl]ethyl]carbamate?
tert-butyl N-[2-[3-(2-amino-5-chlorobenzoyl)phenyl]ethyl]carbamate has a molecular weight of 374.87 g/mol, XLogP of 4.22, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[3-(2-amino-5-chlorobenzoyl)phenyl]ethyl]carbamate is sourced from PubChem (CID 18315389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).