1-[2-(4-methylpiperazin-1-yl)ethyl]-3-(2-nitrophenyl)urea

C14H21N5O3 — CID 24761371

IUPAC1-[2-(4-methylpiperazin-1-yl)ethyl]-3-(2-nitrophenyl)urea
SMILESCN1CCN(CCNC(=O)Nc2ccccc2[N+](=O)[O-])CC1
InChIInChI=1S/C14H21N5O3/c1-17-8-10-18(11-9-17)7-6-15-14(20)16-12-4-2-3-5-13(12)19(21)22/h2-5H,6-11H2,1H3,(H2,15,16,20)
InChIKeySBFMTAITBUANQO-UHFFFAOYSA-N
MW307.35 g/mol
LogP0.96
Rot. Bonds5

About 1-[2-(4-methylpiperazin-1-yl)ethyl]-3-(2-nitrophenyl)urea

1-[2-(4-methylpiperazin-1-yl)ethyl]-3-(2-nitrophenyl)urea (PubChem CID 24761371) has the molecular formula C14H21N5O3 and a molecular weight of 307.35 g/mol. Its IUPAC name is 1-[2-(4-methylpiperazin-1-yl)ethyl]-3-(2-nitrophenyl)urea.

Molecular Properties

Compound Name1-[2-(4-methylpiperazin-1-yl)ethyl]-3-(2-nitrophenyl)urea
PubChem CID24761371
Molecular FormulaC14H21N5O3
Molecular Weight307.35 g/mol
Exact Mass307.16
IUPAC Name1-[2-(4-methylpiperazin-1-yl)ethyl]-3-(2-nitrophenyl)urea
SMILESCN1CCN(CCNC(=O)Nc2ccccc2[N+](=O)[O-])CC1
InChIInChI=1S/C14H21N5O3/c1-17-8-10-18(11-9-17)7-6-15-14(20)16-12-4-2-3-5-13(12)19(21)22/h2-5H,6-11H2,1H3,(H2,15,16,20)
InChIKeySBFMTAITBUANQO-UHFFFAOYSA-N
XLogP0.96
TPSA90.75 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.35
LogP ≤ 50.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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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Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-methylpiperazin-1-yl)ethyl]-3-(2-nitrophenyl)urea?
The IUPAC name of 1-[2-(4-methylpiperazin-1-yl)ethyl]-3-(2-nitrophenyl)urea (CID 24761371) is 1-[2-(4-methylpiperazin-1-yl)ethyl]-3-(2-nitrophenyl)urea.
What is the SMILES notation for 1-[2-(4-methylpiperazin-1-yl)ethyl]-3-(2-nitrophenyl)urea?
The canonical SMILES for 1-[2-(4-methylpiperazin-1-yl)ethyl]-3-(2-nitrophenyl)urea is CN1CCN(CCNC(=O)Nc2ccccc2[N+](=O)[O-])CC1.
What is the InChIKey of 1-[2-(4-methylpiperazin-1-yl)ethyl]-3-(2-nitrophenyl)urea?
The InChIKey is SBFMTAITBUANQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N5O3/c1-17-8-10-18(11-9-17)7-6-15-14(20)16-12-4-2-3-5-13(12)19(21)22/h2-5H,6-11H2,1H3,(H2,15,16,20).
What are the key properties of 1-[2-(4-methylpiperazin-1-yl)ethyl]-3-(2-nitrophenyl)urea?
1-[2-(4-methylpiperazin-1-yl)ethyl]-3-(2-nitrophenyl)urea has a molecular weight of 307.35 g/mol, XLogP of 0.96, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-methylpiperazin-1-yl)ethyl]-3-(2-nitrophenyl)urea is sourced from PubChem (CID 24761371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).