[4-chloro-2-[(2-methoxy-4-nitrophenyl)carbamoyl]phenyl] piperazine-1-carboxylate

C19H19ClN4O6 — CID 163370552

IUPAC[4-chloro-2-[(2-methoxy-4-nitrophenyl)carbamoyl]phenyl] piperazine-1-carboxylate
SMILESCOc1cc([N+](=O)[O-])ccc1NC(=O)c1cc(Cl)ccc1OC(=O)N1CCNCC1
InChIInChI=1S/C19H19ClN4O6/c1-29-17-11-13(24(27)28)3-4-15(17)22-18(25)14-10-12(20)2-5-16(14)30-19(26)23-8-6-21-7-9-23/h2-5,10-11,21H,6-9H2,1H3,(H,22,25)
InChIKeyJVZOJZAQRPGVMB-UHFFFAOYSA-N
MW434.84 g/mol
LogP2.91
Rot. Bonds5

About [4-chloro-2-[(2-methoxy-4-nitrophenyl)carbamoyl]phenyl] piperazine-1-carboxylate

[4-chloro-2-[(2-methoxy-4-nitrophenyl)carbamoyl]phenyl] piperazine-1-carboxylate (PubChem CID 163370552) has the molecular formula C19H19ClN4O6 and a molecular weight of 434.84 g/mol. Its IUPAC name is [4-chloro-2-[(2-methoxy-4-nitrophenyl)carbamoyl]phenyl] piperazine-1-carboxylate.

Molecular Properties

Compound Name[4-chloro-2-[(2-methoxy-4-nitrophenyl)carbamoyl]phenyl] piperazine-1-carboxylate
PubChem CID163370552
Molecular FormulaC19H19ClN4O6
Molecular Weight434.84 g/mol
Exact Mass434.10
IUPAC Name[4-chloro-2-[(2-methoxy-4-nitrophenyl)carbamoyl]phenyl] piperazine-1-carboxylate
SMILESCOc1cc([N+](=O)[O-])ccc1NC(=O)c1cc(Cl)ccc1OC(=O)N1CCNCC1
InChIInChI=1S/C19H19ClN4O6/c1-29-17-11-13(24(27)28)3-4-15(17)22-18(25)14-10-12(20)2-5-16(14)30-19(26)23-8-6-21-7-9-23/h2-5,10-11,21H,6-9H2,1H3,(H,22,25)
InChIKeyJVZOJZAQRPGVMB-UHFFFAOYSA-N
XLogP2.91
TPSA123.04 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.84
LogP ≤ 52.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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-chloro-2-[(2-chloro-4-nitrophenyl)carbamoyl]phenyl] 4-piperidin-1-ylpiperidine-1-carboxylate
CID 130230135
1-(5-chloro-2-methoxyphenyl)-3-(2-methoxy-4-nitrophenyl)urea
CID 108875488
2-fluoro-N-(2-methoxy-4-nitrophenyl)benzamide
CID 2885825
3-chloro-4-methoxy-N-(2-methoxy-4-nitrophenyl)benzamide
CID 2915297
[4-chloro-2-[(2-chloro-4-nitrophenyl)carbamoyl]phenyl] 4-nitrobenzoate
CID 3976905
2-(2,4-dichlorophenoxy)-N-(2-methoxy-4-nitrophenyl)acetamide
CID 2903084
[4-chloro-2-[(2-chloro-4-nitrophenyl)carbamoyl]phenyl] prop-2-enoate
CID 14126819
[4-chloro-2-[(2-chloro-4-nitrophenyl)carbamoyl]phenyl] 2-amino-3-methylbutanoate
CID 178041049
N-(5-chloro-2-methoxyphenyl)-2-iodo-4-nitrobenzamide
CID 60619551
2-[(4-chlorophenyl)sulfonylamino]-N-(2-methoxy-4-nitrophenyl)benzamide
CID 18575745
2-(4-chlorophenyl)-N-(2-methoxy-4-nitrophenyl)acetamide
CID 2892197
N-(4-chlorophenyl)-2-methoxy-5-nitrobenzamide
CID 9043665

Frequently Asked Questions

What is the IUPAC name of [4-chloro-2-[(2-methoxy-4-nitrophenyl)carbamoyl]phenyl] piperazine-1-carboxylate?
The IUPAC name of [4-chloro-2-[(2-methoxy-4-nitrophenyl)carbamoyl]phenyl] piperazine-1-carboxylate (CID 163370552) is [4-chloro-2-[(2-methoxy-4-nitrophenyl)carbamoyl]phenyl] piperazine-1-carboxylate.
What is the SMILES notation for [4-chloro-2-[(2-methoxy-4-nitrophenyl)carbamoyl]phenyl] piperazine-1-carboxylate?
The canonical SMILES for [4-chloro-2-[(2-methoxy-4-nitrophenyl)carbamoyl]phenyl] piperazine-1-carboxylate is COc1cc([N+](=O)[O-])ccc1NC(=O)c1cc(Cl)ccc1OC(=O)N1CCNCC1.
What is the InChIKey of [4-chloro-2-[(2-methoxy-4-nitrophenyl)carbamoyl]phenyl] piperazine-1-carboxylate?
The InChIKey is JVZOJZAQRPGVMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19ClN4O6/c1-29-17-11-13(24(27)28)3-4-15(17)22-18(25)14-10-12(20)2-5-16(14)30-19(26)23-8-6-21-7-9-23/h2-5,10-11,21H,6-9H2,1H3,(H,22,25).
What are the key properties of [4-chloro-2-[(2-methoxy-4-nitrophenyl)carbamoyl]phenyl] piperazine-1-carboxylate?
[4-chloro-2-[(2-methoxy-4-nitrophenyl)carbamoyl]phenyl] piperazine-1-carboxylate has a molecular weight of 434.84 g/mol, XLogP of 2.91, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-chloro-2-[(2-methoxy-4-nitrophenyl)carbamoyl]phenyl] piperazine-1-carboxylate is sourced from PubChem (CID 163370552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).