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

C19H30N5O4P — CID 135133386

IUPAC1-[5-[1-[bis(aziridin-1-yl)phosphoryloxy]ethyl]-2-nitrophenyl]-4-propan-2-ylpiperazine
SMILESCC(OP(=O)(N1CC1)N1CC1)c1ccc([N+](=O)[O-])c(N2CCN(C(C)C)CC2)c1
InChIInChI=1S/C19H30N5O4P/c1-15(2)20-6-8-21(9-7-20)19-14-17(4-5-18(19)24(25)26)16(3)28-29(27,22-10-11-22)23-12-13-23/h4-5,14-16H,6-13H2,1-3H3
InChIKeyFTTOOKPCJOFJSB-UHFFFAOYSA-N
MW423.45 g/mol
LogP2.94
Rot. Bonds8

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

1-[5-[1-[bis(aziridin-1-yl)phosphoryloxy]ethyl]-2-nitrophenyl]-4-propan-2-ylpiperazine (PubChem CID 135133386) has the molecular formula C19H30N5O4P and a molecular weight of 423.45 g/mol. Its IUPAC name is 1-[5-[1-[bis(aziridin-1-yl)phosphoryloxy]ethyl]-2-nitrophenyl]-4-propan-2-ylpiperazine.

Molecular Properties

Compound Name1-[5-[1-[bis(aziridin-1-yl)phosphoryloxy]ethyl]-2-nitrophenyl]-4-propan-2-ylpiperazine
PubChem CID135133386
Molecular FormulaC19H30N5O4P
Molecular Weight423.45 g/mol
Exact Mass423.20
IUPAC Name1-[5-[1-[bis(aziridin-1-yl)phosphoryloxy]ethyl]-2-nitrophenyl]-4-propan-2-ylpiperazine
SMILESCC(OP(=O)(N1CC1)N1CC1)c1ccc([N+](=O)[O-])c(N2CCN(C(C)C)CC2)c1
InChIInChI=1S/C19H30N5O4P/c1-15(2)20-6-8-21(9-7-20)19-14-17(4-5-18(19)24(25)26)16(3)28-29(27,22-10-11-22)23-12-13-23/h4-5,14-16H,6-13H2,1-3H3
InChIKeyFTTOOKPCJOFJSB-UHFFFAOYSA-N
XLogP2.94
TPSA81.94 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.45
LogP ≤ 52.94
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-propan-2-ylpiperazine?
The IUPAC name of 1-[5-[1-[bis(aziridin-1-yl)phosphoryloxy]ethyl]-2-nitrophenyl]-4-propan-2-ylpiperazine (CID 135133386) is 1-[5-[1-[bis(aziridin-1-yl)phosphoryloxy]ethyl]-2-nitrophenyl]-4-propan-2-ylpiperazine.
What is the SMILES notation for 1-[5-[1-[bis(aziridin-1-yl)phosphoryloxy]ethyl]-2-nitrophenyl]-4-propan-2-ylpiperazine?
The canonical SMILES for 1-[5-[1-[bis(aziridin-1-yl)phosphoryloxy]ethyl]-2-nitrophenyl]-4-propan-2-ylpiperazine is CC(OP(=O)(N1CC1)N1CC1)c1ccc([N+](=O)[O-])c(N2CCN(C(C)C)CC2)c1.
What is the InChIKey of 1-[5-[1-[bis(aziridin-1-yl)phosphoryloxy]ethyl]-2-nitrophenyl]-4-propan-2-ylpiperazine?
The InChIKey is FTTOOKPCJOFJSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30N5O4P/c1-15(2)20-6-8-21(9-7-20)19-14-17(4-5-18(19)24(25)26)16(3)28-29(27,22-10-11-22)23-12-13-23/h4-5,14-16H,6-13H2,1-3H3.
What are the key properties of 1-[5-[1-[bis(aziridin-1-yl)phosphoryloxy]ethyl]-2-nitrophenyl]-4-propan-2-ylpiperazine?
1-[5-[1-[bis(aziridin-1-yl)phosphoryloxy]ethyl]-2-nitrophenyl]-4-propan-2-ylpiperazine has a molecular weight of 423.45 g/mol, XLogP of 2.94, 8 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-propan-2-ylpiperazine is sourced from PubChem (CID 135133386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).