tert-butyl 4-acetamido-2-butoxy-5-[(2-chlorophenyl)methylamino]benzoate

C24H31ClN2O4 — CID 155680023

IUPACtert-butyl 4-acetamido-2-butoxy-5-[(2-chlorophenyl)methylamino]benzoate
SMILESCCCCOc1cc(NC(C)=O)c(NCc2ccccc2Cl)cc1C(=O)OC(C)(C)C
InChIInChI=1S/C24H31ClN2O4/c1-6-7-12-30-22-14-21(27-16(2)28)20(13-18(22)23(29)31-24(3,4)5)26-15-17-10-8-9-11-19(17)25/h8-11,13-14,26H,6-7,12,15H2,1-5H3,(H,27,28)
InChIKeyGTCQDNYKEVXLDJ-UHFFFAOYSA-N
MW446.98 g/mol
LogP6.04
Rot. Bonds9

About tert-butyl 4-acetamido-2-butoxy-5-[(2-chlorophenyl)methylamino]benzoate

tert-butyl 4-acetamido-2-butoxy-5-[(2-chlorophenyl)methylamino]benzoate (PubChem CID 155680023) has the molecular formula C24H31ClN2O4 and a molecular weight of 446.98 g/mol. Its IUPAC name is tert-butyl 4-acetamido-2-butoxy-5-[(2-chlorophenyl)methylamino]benzoate.

Molecular Properties

Compound Nametert-butyl 4-acetamido-2-butoxy-5-[(2-chlorophenyl)methylamino]benzoate
PubChem CID155680023
Molecular FormulaC24H31ClN2O4
Molecular Weight446.98 g/mol
Exact Mass446.20
IUPAC Nametert-butyl 4-acetamido-2-butoxy-5-[(2-chlorophenyl)methylamino]benzoate
SMILESCCCCOc1cc(NC(C)=O)c(NCc2ccccc2Cl)cc1C(=O)OC(C)(C)C
InChIInChI=1S/C24H31ClN2O4/c1-6-7-12-30-22-14-21(27-16(2)28)20(13-18(22)23(29)31-24(3,4)5)26-15-17-10-8-9-11-19(17)25/h8-11,13-14,26H,6-7,12,15H2,1-5H3,(H,27,28)
InChIKeyGTCQDNYKEVXLDJ-UHFFFAOYSA-N
XLogP6.04
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.98
LogP ≤ 56.04
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

tert-butyl 4-acetamido-2-butoxy-5-nitrobenzoate
CID 155680052
methyl 4-acetamido-2-butoxy-5-[(4-methoxyphenyl)methylamino]benzoate
CID 154637702
4-acetamido-2-butoxy-5-(ethylamino)benzoic acid
CID 155680018
tert-butyl 2-butoxybenzoate;methylcarbamic acid
CID 143334798
methyl 4-acetamido-2-butoxy-5-[3-(2-fluorophenyl)prop-2-enoylamino]benzoate
CID 154637698
4-butoxy-N-[(2-chlorophenyl)methyl]aniline
CID 54798799
methyl 2-[(2-chlorophenyl)methylamino]benzoate
CID 43087858
1-O-butyl 2-O-tert-butyl benzene-1,2-dicarboxylate
CID 154264600
methyl 2-acetamido-5-[(2-chlorophenyl)methoxy]benzoate
CID 25235967
tert-butyl N-[6-[(2-chlorophenyl)methylamino]-3-pyridinyl]carbamate
CID 113012243
[1-(2-chloroanilino)-1-oxopropan-2-yl] 4-butoxy-3-methoxybenzoate
CID 46617333
4-acetamido-2-butoxy-5-[3-(2-fluorophenyl)prop-2-enoylamino]benzoic acid
CID 155680051

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-acetamido-2-butoxy-5-[(2-chlorophenyl)methylamino]benzoate?
The IUPAC name of tert-butyl 4-acetamido-2-butoxy-5-[(2-chlorophenyl)methylamino]benzoate (CID 155680023) is tert-butyl 4-acetamido-2-butoxy-5-[(2-chlorophenyl)methylamino]benzoate.
What is the SMILES notation for tert-butyl 4-acetamido-2-butoxy-5-[(2-chlorophenyl)methylamino]benzoate?
The canonical SMILES for tert-butyl 4-acetamido-2-butoxy-5-[(2-chlorophenyl)methylamino]benzoate is CCCCOc1cc(NC(C)=O)c(NCc2ccccc2Cl)cc1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 4-acetamido-2-butoxy-5-[(2-chlorophenyl)methylamino]benzoate?
The InChIKey is GTCQDNYKEVXLDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31ClN2O4/c1-6-7-12-30-22-14-21(27-16(2)28)20(13-18(22)23(29)31-24(3,4)5)26-15-17-10-8-9-11-19(17)25/h8-11,13-14,26H,6-7,12,15H2,1-5H3,(H,27,28).
What are the key properties of tert-butyl 4-acetamido-2-butoxy-5-[(2-chlorophenyl)methylamino]benzoate?
tert-butyl 4-acetamido-2-butoxy-5-[(2-chlorophenyl)methylamino]benzoate has a molecular weight of 446.98 g/mol, XLogP of 6.04, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-acetamido-2-butoxy-5-[(2-chlorophenyl)methylamino]benzoate is sourced from PubChem (CID 155680023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).