tert-butyl N-[2-(N-(2-amino-5-chlorophenyl)anilino)-2-oxoethyl]carbamate

C19H22ClN3O3 — CID 67048566

IUPACtert-butyl N-[2-(N-(2-amino-5-chlorophenyl)anilino)-2-oxoethyl]carbamate
SMILESCC(C)(C)OC(=O)NCC(=O)N(c1ccccc1)c1cc(Cl)ccc1N
InChIInChI=1S/C19H22ClN3O3/c1-19(2,3)26-18(25)22-12-17(24)23(14-7-5-4-6-8-14)16-11-13(20)9-10-15(16)21/h4-11H,12,21H2,1-3H3,(H,22,25)
InChIKeyONFBPOJLNNCERL-UHFFFAOYSA-N
MW375.86 g/mol
LogP4.11
Rot. Bonds4

About tert-butyl N-[2-(N-(2-amino-5-chlorophenyl)anilino)-2-oxoethyl]carbamate

tert-butyl N-[2-(N-(2-amino-5-chlorophenyl)anilino)-2-oxoethyl]carbamate (PubChem CID 67048566) has the molecular formula C19H22ClN3O3 and a molecular weight of 375.86 g/mol. Its IUPAC name is tert-butyl N-[2-(N-(2-amino-5-chlorophenyl)anilino)-2-oxoethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-(N-(2-amino-5-chlorophenyl)anilino)-2-oxoethyl]carbamate
PubChem CID67048566
Molecular FormulaC19H22ClN3O3
Molecular Weight375.86 g/mol
Exact Mass375.13
IUPAC Nametert-butyl N-[2-(N-(2-amino-5-chlorophenyl)anilino)-2-oxoethyl]carbamate
SMILESCC(C)(C)OC(=O)NCC(=O)N(c1ccccc1)c1cc(Cl)ccc1N
InChIInChI=1S/C19H22ClN3O3/c1-19(2,3)26-18(25)22-12-17(24)23(14-7-5-4-6-8-14)16-11-13(20)9-10-15(16)21/h4-11H,12,21H2,1-3H3,(H,22,25)
InChIKeyONFBPOJLNNCERL-UHFFFAOYSA-N
XLogP4.11
TPSA84.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.86
LogP ≤ 54.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[2-[N-(dimethylcarbamoyl)anilino]-2-oxoethyl]carbamate
CID 69441199
tert-butyl N-[2-[4-(2-amino-5-chlorobenzoyl)phenyl]ethyl]carbamate
CID 18315378
tert-butyl N-[2-[[(4-chlorophenyl)-phenylmethyl]amino]-2-oxoethyl]carbamate
CID 59689146
tert-butyl N-[3-(3-chlorophenyl)-2-oxopropyl]carbamate
CID 59029504
tert-butyl N-[2-[3-(2-amino-5-chlorobenzoyl)phenyl]ethyl]carbamate
CID 18315389
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CID 137320625
N-(2-amino-5-chlorophenyl)-N-methylbenzamide
CID 107465675
N-(2-amino-5-chlorophenyl)-N,2,2-trimethylpropanamide
CID 107465612
tert-butyl N-[2-(2-amino-6-chloroanilino)ethyl]carbamate
CID 114518019
tert-butyl N-[2-(2-amino-5-methylsulfanylanilino)ethyl]carbamate
CID 59345536
tert-butyl N-[3-(2,4-dichlorophenyl)propyl]carbamate
CID 91048195
methyl (2S)-2-amino-2-[benzyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]propanoate
CID 132581423

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-(N-(2-amino-5-chlorophenyl)anilino)-2-oxoethyl]carbamate?
The IUPAC name of tert-butyl N-[2-(N-(2-amino-5-chlorophenyl)anilino)-2-oxoethyl]carbamate (CID 67048566) is tert-butyl N-[2-(N-(2-amino-5-chlorophenyl)anilino)-2-oxoethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-(N-(2-amino-5-chlorophenyl)anilino)-2-oxoethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-(N-(2-amino-5-chlorophenyl)anilino)-2-oxoethyl]carbamate is CC(C)(C)OC(=O)NCC(=O)N(c1ccccc1)c1cc(Cl)ccc1N.
What is the InChIKey of tert-butyl N-[2-(N-(2-amino-5-chlorophenyl)anilino)-2-oxoethyl]carbamate?
The InChIKey is ONFBPOJLNNCERL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22ClN3O3/c1-19(2,3)26-18(25)22-12-17(24)23(14-7-5-4-6-8-14)16-11-13(20)9-10-15(16)21/h4-11H,12,21H2,1-3H3,(H,22,25).
What are the key properties of tert-butyl N-[2-(N-(2-amino-5-chlorophenyl)anilino)-2-oxoethyl]carbamate?
tert-butyl N-[2-(N-(2-amino-5-chlorophenyl)anilino)-2-oxoethyl]carbamate has a molecular weight of 375.86 g/mol, XLogP of 4.11, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-(N-(2-amino-5-chlorophenyl)anilino)-2-oxoethyl]carbamate is sourced from PubChem (CID 67048566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).