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

C16H25N5O3 — CID 60568087

IUPAC1-[2-methyl-3-(4-methylpiperazin-1-yl)propyl]-3-(4-nitrophenyl)urea
SMILESCC(CNC(=O)Nc1ccc([N+](=O)[O-])cc1)CN1CCN(C)CC1
InChIInChI=1S/C16H25N5O3/c1-13(12-20-9-7-19(2)8-10-20)11-17-16(22)18-14-3-5-15(6-4-14)21(23)24/h3-6,13H,7-12H2,1-2H3,(H2,17,18,22)
InChIKeyDHLGZDLITRZEAD-UHFFFAOYSA-N
MW335.41 g/mol
LogP1.60
Rot. Bonds6

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

1-[2-methyl-3-(4-methylpiperazin-1-yl)propyl]-3-(4-nitrophenyl)urea (PubChem CID 60568087) has the molecular formula C16H25N5O3 and a molecular weight of 335.41 g/mol. Its IUPAC name is 1-[2-methyl-3-(4-methylpiperazin-1-yl)propyl]-3-(4-nitrophenyl)urea.

Molecular Properties

Compound Name1-[2-methyl-3-(4-methylpiperazin-1-yl)propyl]-3-(4-nitrophenyl)urea
PubChem CID60568087
Molecular FormulaC16H25N5O3
Molecular Weight335.41 g/mol
Exact Mass335.20
IUPAC Name1-[2-methyl-3-(4-methylpiperazin-1-yl)propyl]-3-(4-nitrophenyl)urea
SMILESCC(CNC(=O)Nc1ccc([N+](=O)[O-])cc1)CN1CCN(C)CC1
InChIInChI=1S/C16H25N5O3/c1-13(12-20-9-7-19(2)8-10-20)11-17-16(22)18-14-3-5-15(6-4-14)21(23)24/h3-6,13H,7-12H2,1-2H3,(H2,17,18,22)
InChIKeyDHLGZDLITRZEAD-UHFFFAOYSA-N
XLogP1.60
TPSA90.75 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.41
LogP ≤ 51.60
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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Related Compounds

1-(3-hydroxy-2-methylpropyl)-3-(4-nitrophenyl)urea
CID 61354891
1-(2-hydroxy-3-methylpentyl)-3-(4-nitrophenyl)urea
CID 111119441
1-(4-cyanophenyl)-3-[(2R)-1-(4-methylpiperazin-1-yl)propan-2-yl]urea
CID 95313273
1-(3-ethyl-2-pyrrolidin-1-ylpentyl)-3-(4-nitrophenyl)urea
CID 42944329
1-[(2S)-2-hydroxy-2-(1-methylpyrazol-4-yl)ethyl]-3-(4-nitrophenyl)urea
CID 95783435
1-(4-nitrophenyl)-3-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)urea
CID 42912300
N-[2-(4-methylpiperazin-1-yl)-1-phenylethyl]-4-nitroaniline
CID 133453604
1-(2-hydroxy-2-phenylpropyl)-3-[2-methyl-3-(4-methylpiperazin-1-yl)propyl]urea
CID 111507885
1-(4-nitrophenyl)-3-[6-[(4-nitrophenyl)carbamoylamino]hexyl]urea
CID 136817257
1-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-3-(4-nitrophenyl)urea
CID 42912289
1-[(3-cyanophenyl)methyl]-3-[(2S)-2-methyl-3-(4-methylpiperazin-1-yl)propyl]urea
CID 96520093
2-(2-hydroxyphenyl)-N-[(2S)-2-methyl-3-(4-methylpiperazin-1-yl)propyl]acetamide
CID 96570196

Frequently Asked Questions

What is the IUPAC name of 1-[2-methyl-3-(4-methylpiperazin-1-yl)propyl]-3-(4-nitrophenyl)urea?
The IUPAC name of 1-[2-methyl-3-(4-methylpiperazin-1-yl)propyl]-3-(4-nitrophenyl)urea (CID 60568087) is 1-[2-methyl-3-(4-methylpiperazin-1-yl)propyl]-3-(4-nitrophenyl)urea.
What is the SMILES notation for 1-[2-methyl-3-(4-methylpiperazin-1-yl)propyl]-3-(4-nitrophenyl)urea?
The canonical SMILES for 1-[2-methyl-3-(4-methylpiperazin-1-yl)propyl]-3-(4-nitrophenyl)urea is CC(CNC(=O)Nc1ccc([N+](=O)[O-])cc1)CN1CCN(C)CC1.
What is the InChIKey of 1-[2-methyl-3-(4-methylpiperazin-1-yl)propyl]-3-(4-nitrophenyl)urea?
The InChIKey is DHLGZDLITRZEAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25N5O3/c1-13(12-20-9-7-19(2)8-10-20)11-17-16(22)18-14-3-5-15(6-4-14)21(23)24/h3-6,13H,7-12H2,1-2H3,(H2,17,18,22).
What are the key properties of 1-[2-methyl-3-(4-methylpiperazin-1-yl)propyl]-3-(4-nitrophenyl)urea?
1-[2-methyl-3-(4-methylpiperazin-1-yl)propyl]-3-(4-nitrophenyl)urea has a molecular weight of 335.41 g/mol, XLogP of 1.60, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-methyl-3-(4-methylpiperazin-1-yl)propyl]-3-(4-nitrophenyl)urea is sourced from PubChem (CID 60568087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).