1-[5-[1-[bis(aziridin-1-yl)phosphoryloxy]ethyl]-2-nitrophenyl]-4-methylpiperazine

C17H26N5O4P — CID 135133368

IUPAC1-[5-[1-[bis(aziridin-1-yl)phosphoryloxy]ethyl]-2-nitrophenyl]-4-methylpiperazine
SMILESCC(OP(=O)(N1CC1)N1CC1)c1ccc([N+](=O)[O-])c(N2CCN(C)CC2)c1
InChIInChI=1S/C17H26N5O4P/c1-14(26-27(25,20-9-10-20)21-11-12-21)15-3-4-16(22(23)24)17(13-15)19-7-5-18(2)6-8-19/h3-4,13-14H,5-12H2,1-2H3
InChIKeyRYAQVUWIHKSPMF-UHFFFAOYSA-N
MW395.40 g/mol
LogP2.16
Rot. Bonds7

About 1-[5-[1-[bis(aziridin-1-yl)phosphoryloxy]ethyl]-2-nitrophenyl]-4-methylpiperazine

1-[5-[1-[bis(aziridin-1-yl)phosphoryloxy]ethyl]-2-nitrophenyl]-4-methylpiperazine (PubChem CID 135133368) has the molecular formula C17H26N5O4P and a molecular weight of 395.40 g/mol. Its IUPAC name is 1-[5-[1-[bis(aziridin-1-yl)phosphoryloxy]ethyl]-2-nitrophenyl]-4-methylpiperazine.

Molecular Properties

Compound Name1-[5-[1-[bis(aziridin-1-yl)phosphoryloxy]ethyl]-2-nitrophenyl]-4-methylpiperazine
PubChem CID135133368
Molecular FormulaC17H26N5O4P
Molecular Weight395.40 g/mol
Exact Mass395.17
IUPAC Name1-[5-[1-[bis(aziridin-1-yl)phosphoryloxy]ethyl]-2-nitrophenyl]-4-methylpiperazine
SMILESCC(OP(=O)(N1CC1)N1CC1)c1ccc([N+](=O)[O-])c(N2CCN(C)CC2)c1
InChIInChI=1S/C17H26N5O4P/c1-14(26-27(25,20-9-10-20)21-11-12-21)15-3-4-16(22(23)24)17(13-15)19-7-5-18(2)6-8-19/h3-4,13-14H,5-12H2,1-2H3
InChIKeyRYAQVUWIHKSPMF-UHFFFAOYSA-N
XLogP2.16
TPSA81.94 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.40
LogP ≤ 52.16
H-Bond Donors ≤ 50
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'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[5-[1-[bis(aziridin-1-yl)phosphoryloxy]ethyl]-2-nitrophenyl]-4-methylpiperazine?
The IUPAC name of 1-[5-[1-[bis(aziridin-1-yl)phosphoryloxy]ethyl]-2-nitrophenyl]-4-methylpiperazine (CID 135133368) is 1-[5-[1-[bis(aziridin-1-yl)phosphoryloxy]ethyl]-2-nitrophenyl]-4-methylpiperazine.
What is the SMILES notation for 1-[5-[1-[bis(aziridin-1-yl)phosphoryloxy]ethyl]-2-nitrophenyl]-4-methylpiperazine?
The canonical SMILES for 1-[5-[1-[bis(aziridin-1-yl)phosphoryloxy]ethyl]-2-nitrophenyl]-4-methylpiperazine is CC(OP(=O)(N1CC1)N1CC1)c1ccc([N+](=O)[O-])c(N2CCN(C)CC2)c1.
What is the InChIKey of 1-[5-[1-[bis(aziridin-1-yl)phosphoryloxy]ethyl]-2-nitrophenyl]-4-methylpiperazine?
The InChIKey is RYAQVUWIHKSPMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N5O4P/c1-14(26-27(25,20-9-10-20)21-11-12-21)15-3-4-16(22(23)24)17(13-15)19-7-5-18(2)6-8-19/h3-4,13-14H,5-12H2,1-2H3.
What are the key properties of 1-[5-[1-[bis(aziridin-1-yl)phosphoryloxy]ethyl]-2-nitrophenyl]-4-methylpiperazine?
1-[5-[1-[bis(aziridin-1-yl)phosphoryloxy]ethyl]-2-nitrophenyl]-4-methylpiperazine has a molecular weight of 395.40 g/mol, XLogP of 2.16, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[1-[bis(aziridin-1-yl)phosphoryloxy]ethyl]-2-nitrophenyl]-4-methylpiperazine is sourced from PubChem (CID 135133368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).