tert-butyl N-[3-(5-chloro-2,4-dimethoxyanilino)propyl]carbamate

C16H25ClN2O4 — CID 103821609

IUPACtert-butyl N-[3-(5-chloro-2,4-dimethoxyanilino)propyl]carbamate
SMILESCOc1cc(OC)c(NCCCNC(=O)OC(C)(C)C)cc1Cl
InChIInChI=1S/C16H25ClN2O4/c1-16(2,3)23-15(20)19-8-6-7-18-12-9-11(17)13(21-4)10-14(12)22-5/h9-10,18H,6-8H2,1-5H3,(H,19,20)
InChIKeyAGTXGNMKJFQLRY-UHFFFAOYSA-N
MW344.84 g/mol
LogP3.68
Rot. Bonds7

About tert-butyl N-[3-(5-chloro-2,4-dimethoxyanilino)propyl]carbamate

tert-butyl N-[3-(5-chloro-2,4-dimethoxyanilino)propyl]carbamate (PubChem CID 103821609) has the molecular formula C16H25ClN2O4 and a molecular weight of 344.84 g/mol. Its IUPAC name is tert-butyl N-[3-(5-chloro-2,4-dimethoxyanilino)propyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-(5-chloro-2,4-dimethoxyanilino)propyl]carbamate
PubChem CID103821609
Molecular FormulaC16H25ClN2O4
Molecular Weight344.84 g/mol
Exact Mass344.15
IUPAC Nametert-butyl N-[3-(5-chloro-2,4-dimethoxyanilino)propyl]carbamate
SMILESCOc1cc(OC)c(NCCCNC(=O)OC(C)(C)C)cc1Cl
InChIInChI=1S/C16H25ClN2O4/c1-16(2,3)23-15(20)19-8-6-7-18-12-9-11(17)13(21-4)10-14(12)22-5/h9-10,18H,6-8H2,1-5H3,(H,19,20)
InChIKeyAGTXGNMKJFQLRY-UHFFFAOYSA-N
XLogP3.68
TPSA68.82 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.84
LogP ≤ 53.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

methyl 4-(5-chloro-2,4-dimethoxyanilino)butanoate
CID 43377856
methyl 3-(5-chloro-2,4-dimethoxyanilino)-2-hydroxy-2-methylpropanoate
CID 104643699
tert-butyl N-(5-chloro-4-methoxy-2-methylphenyl)carbamate
CID 69097022
methyl N-(5-chloro-2,4-dimethoxyphenyl)carbamate
CID 17173078
tert-butyl N-[(2R)-5-(5-chloro-2,4-dimethoxyanilino)-5-oxopentan-2-yl]carbamate
CID 100654268
tert-butyl N-[3-(4-amino-2,6-dichloroanilino)propyl]carbamate
CID 106890847
tert-butyl N-[3-(4-chloro-2-iodoanilino)propyl]carbamate
CID 107632277
methyl 3-(5-chloro-2,4-dimethoxyanilino)-2,2-dimethylpropanoate
CID 79629813
tert-butyl N-(5-chloro-2-formyl-4-methoxyphenyl)carbamate
CID 84813438
2-(5-chloro-2,4-dimethoxyanilino)acetamide
CID 28576076
tert-butyl N-[2-(3-chloro-4,5-dimethoxyphenoxy)ethyl]carbamate
CID 142702396
tert-butyl N-[2-(4-isocyano-2-methoxyanilino)ethyl]carbamate
CID 171735335

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-(5-chloro-2,4-dimethoxyanilino)propyl]carbamate?
The IUPAC name of tert-butyl N-[3-(5-chloro-2,4-dimethoxyanilino)propyl]carbamate (CID 103821609) is tert-butyl N-[3-(5-chloro-2,4-dimethoxyanilino)propyl]carbamate.
What is the SMILES notation for tert-butyl N-[3-(5-chloro-2,4-dimethoxyanilino)propyl]carbamate?
The canonical SMILES for tert-butyl N-[3-(5-chloro-2,4-dimethoxyanilino)propyl]carbamate is COc1cc(OC)c(NCCCNC(=O)OC(C)(C)C)cc1Cl.
What is the InChIKey of tert-butyl N-[3-(5-chloro-2,4-dimethoxyanilino)propyl]carbamate?
The InChIKey is AGTXGNMKJFQLRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25ClN2O4/c1-16(2,3)23-15(20)19-8-6-7-18-12-9-11(17)13(21-4)10-14(12)22-5/h9-10,18H,6-8H2,1-5H3,(H,19,20).
What are the key properties of tert-butyl N-[3-(5-chloro-2,4-dimethoxyanilino)propyl]carbamate?
tert-butyl N-[3-(5-chloro-2,4-dimethoxyanilino)propyl]carbamate has a molecular weight of 344.84 g/mol, XLogP of 3.68, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-(5-chloro-2,4-dimethoxyanilino)propyl]carbamate is sourced from PubChem (CID 103821609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).