methyl 2-[[4-(4-chloro-2-nitrophenyl)piperazine-1-carbonyl]amino]benzoate

C19H19ClN4O5 — CID 47021025

IUPACmethyl 2-[[4-(4-chloro-2-nitrophenyl)piperazine-1-carbonyl]amino]benzoate
SMILESCOC(=O)c1ccccc1NC(=O)N1CCN(c2ccc(Cl)cc2[N+](=O)[O-])CC1
InChIInChI=1S/C19H19ClN4O5/c1-29-18(25)14-4-2-3-5-15(14)21-19(26)23-10-8-22(9-11-23)16-7-6-13(20)12-17(16)24(27)28/h2-7,12H,8-11H2,1H3,(H,21,26)
InChIKeyIHLKTOXQWVUBPE-UHFFFAOYSA-N
MW418.84 g/mol
LogP3.39
Rot. Bonds4

About methyl 2-[[4-(4-chloro-2-nitrophenyl)piperazine-1-carbonyl]amino]benzoate

methyl 2-[[4-(4-chloro-2-nitrophenyl)piperazine-1-carbonyl]amino]benzoate (PubChem CID 47021025) has the molecular formula C19H19ClN4O5 and a molecular weight of 418.84 g/mol. Its IUPAC name is methyl 2-[[4-(4-chloro-2-nitrophenyl)piperazine-1-carbonyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 2-[[4-(4-chloro-2-nitrophenyl)piperazine-1-carbonyl]amino]benzoate
PubChem CID47021025
Molecular FormulaC19H19ClN4O5
Molecular Weight418.84 g/mol
Exact Mass418.10
IUPAC Namemethyl 2-[[4-(4-chloro-2-nitrophenyl)piperazine-1-carbonyl]amino]benzoate
SMILESCOC(=O)c1ccccc1NC(=O)N1CCN(c2ccc(Cl)cc2[N+](=O)[O-])CC1
InChIInChI=1S/C19H19ClN4O5/c1-29-18(25)14-4-2-3-5-15(14)21-19(26)23-10-8-22(9-11-23)16-7-6-13(20)12-17(16)24(27)28/h2-7,12H,8-11H2,1H3,(H,21,26)
InChIKeyIHLKTOXQWVUBPE-UHFFFAOYSA-N
XLogP3.39
TPSA105.02 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.84
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-(4-chloro-2-nitrophenyl)-N-(4-methoxyphenyl)piperazine-1-carboxamide
CID 55411358
methyl 2-[[4-(2,4-difluorophenyl)piperazine-1-carbonyl]amino]benzoate
CID 113114335
methyl 2-[[4-(2-nitrophenyl)sulfonylpiperazine-1-carbonyl]amino]benzoate
CID 55536084
1,4-bis(4-chloro-2-nitrophenyl)piperazine
CID 3930844
methyl 2-[[4-[(4-chlorophenyl)methyl]piperazine-1-carbonyl]amino]benzoate
CID 113107902
N-butyl-4-(4-chloro-2-nitrophenyl)piperazine-1-carboxamide
CID 41354036
methyl 2-[4-[(4-chlorophenyl)carbamoyl]piperazin-1-yl]benzoate
CID 113113008
methyl 2-[4-[(2-methylphenyl)carbamoyl]piperazin-1-yl]benzoate
CID 113111137
methyl 4-[4-[(4-acetylphenyl)carbamoyl]piperazin-1-yl]-3-nitrobenzoate
CID 3536853
4-(4-chloro-2-nitrophenyl)-N-(3-propan-2-yloxypropyl)piperazine-1-carboxamide
CID 41355300
4-(4-chloro-2-nitrophenyl)-N-[3-(4-methoxyphenyl)propyl]piperazine-1-carboxamide
CID 55912843
N-[5-chloro-2-(4-methylpiperazin-1-yl)phenyl]-2-nitrobenzamide
CID 26900785

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[4-(4-chloro-2-nitrophenyl)piperazine-1-carbonyl]amino]benzoate?
The IUPAC name of methyl 2-[[4-(4-chloro-2-nitrophenyl)piperazine-1-carbonyl]amino]benzoate (CID 47021025) is methyl 2-[[4-(4-chloro-2-nitrophenyl)piperazine-1-carbonyl]amino]benzoate.
What is the SMILES notation for methyl 2-[[4-(4-chloro-2-nitrophenyl)piperazine-1-carbonyl]amino]benzoate?
The canonical SMILES for methyl 2-[[4-(4-chloro-2-nitrophenyl)piperazine-1-carbonyl]amino]benzoate is COC(=O)c1ccccc1NC(=O)N1CCN(c2ccc(Cl)cc2[N+](=O)[O-])CC1.
What is the InChIKey of methyl 2-[[4-(4-chloro-2-nitrophenyl)piperazine-1-carbonyl]amino]benzoate?
The InChIKey is IHLKTOXQWVUBPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19ClN4O5/c1-29-18(25)14-4-2-3-5-15(14)21-19(26)23-10-8-22(9-11-23)16-7-6-13(20)12-17(16)24(27)28/h2-7,12H,8-11H2,1H3,(H,21,26).
What are the key properties of methyl 2-[[4-(4-chloro-2-nitrophenyl)piperazine-1-carbonyl]amino]benzoate?
methyl 2-[[4-(4-chloro-2-nitrophenyl)piperazine-1-carbonyl]amino]benzoate has a molecular weight of 418.84 g/mol, XLogP of 3.39, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[4-(4-chloro-2-nitrophenyl)piperazine-1-carbonyl]amino]benzoate is sourced from PubChem (CID 47021025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).