2-[4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]piperazin-1-yl]ethyl 4-amino-5-chloro-2-methoxybenzoate

C22H33ClN4O6 — CID 11059976

IUPAC2-[4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]piperazin-1-yl]ethyl 4-amino-5-chloro-2-methoxybenzoate
SMILESCOc1cc(N)c(Cl)cc1C(=O)OCCN1CCN(C(=O)CCNC(=O)OC(C)(C)C)CC1
InChIInChI=1S/C22H33ClN4O6/c1-22(2,3)33-21(30)25-6-5-19(28)27-9-7-26(8-10-27)11-12-32-20(29)15-13-16(23)17(24)14-18(15)31-4/h13-14H,5-12,24H2,1-4H3,(H,25,30)
InChIKeyFWDFIDDJLSQZQX-UHFFFAOYSA-N
MW484.98 g/mol
LogP2.15
Rot. Bonds8

About 2-[4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]piperazin-1-yl]ethyl 4-amino-5-chloro-2-methoxybenzoate

2-[4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]piperazin-1-yl]ethyl 4-amino-5-chloro-2-methoxybenzoate (PubChem CID 11059976) has the molecular formula C22H33ClN4O6 and a molecular weight of 484.98 g/mol. Its IUPAC name is 2-[4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]piperazin-1-yl]ethyl 4-amino-5-chloro-2-methoxybenzoate.

Molecular Properties

Compound Name2-[4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]piperazin-1-yl]ethyl 4-amino-5-chloro-2-methoxybenzoate
PubChem CID11059976
Molecular FormulaC22H33ClN4O6
Molecular Weight484.98 g/mol
Exact Mass484.21
IUPAC Name2-[4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]piperazin-1-yl]ethyl 4-amino-5-chloro-2-methoxybenzoate
SMILESCOc1cc(N)c(Cl)cc1C(=O)OCCN1CCN(C(=O)CCNC(=O)OC(C)(C)C)CC1
InChIInChI=1S/C22H33ClN4O6/c1-22(2,3)33-21(30)25-6-5-19(28)27-9-7-26(8-10-27)11-12-32-20(29)15-13-16(23)17(24)14-18(15)31-4/h13-14H,5-12,24H2,1-4H3,(H,25,30)
InChIKeyFWDFIDDJLSQZQX-UHFFFAOYSA-N
XLogP2.15
TPSA123.43 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.98
LogP ≤ 52.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]piperazin-1-yl]ethyl 4-amino-5-chloro-2-methoxybenzoate?
The IUPAC name of 2-[4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]piperazin-1-yl]ethyl 4-amino-5-chloro-2-methoxybenzoate (CID 11059976) is 2-[4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]piperazin-1-yl]ethyl 4-amino-5-chloro-2-methoxybenzoate.
What is the SMILES notation for 2-[4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]piperazin-1-yl]ethyl 4-amino-5-chloro-2-methoxybenzoate?
The canonical SMILES for 2-[4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]piperazin-1-yl]ethyl 4-amino-5-chloro-2-methoxybenzoate is COc1cc(N)c(Cl)cc1C(=O)OCCN1CCN(C(=O)CCNC(=O)OC(C)(C)C)CC1.
What is the InChIKey of 2-[4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]piperazin-1-yl]ethyl 4-amino-5-chloro-2-methoxybenzoate?
The InChIKey is FWDFIDDJLSQZQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H33ClN4O6/c1-22(2,3)33-21(30)25-6-5-19(28)27-9-7-26(8-10-27)11-12-32-20(29)15-13-16(23)17(24)14-18(15)31-4/h13-14H,5-12,24H2,1-4H3,(H,25,30).
What are the key properties of 2-[4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]piperazin-1-yl]ethyl 4-amino-5-chloro-2-methoxybenzoate?
2-[4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]piperazin-1-yl]ethyl 4-amino-5-chloro-2-methoxybenzoate has a molecular weight of 484.98 g/mol, XLogP of 2.15, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]piperazin-1-yl]ethyl 4-amino-5-chloro-2-methoxybenzoate is sourced from PubChem (CID 11059976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).