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

C23H29N4O4P — CID 135132992

IUPAC1-[5-[1-[bis(aziridin-1-yl)phosphoryloxy]ethyl]-2-nitrophenyl]-4-phenylpiperidine
SMILESCC(OP(=O)(N1CC1)N1CC1)c1ccc([N+](=O)[O-])c(N2CCC(c3ccccc3)CC2)c1
InChIInChI=1S/C23H29N4O4P/c1-18(31-32(30,25-13-14-25)26-15-16-26)21-7-8-22(27(28)29)23(17-21)24-11-9-20(10-12-24)19-5-3-2-4-6-19/h2-8,17-18,20H,9-16H2,1H3
InChIKeyADQQVPURCMZNRG-UHFFFAOYSA-N
MW456.48 g/mol
LogP4.80
Rot. Bonds8

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

1-[5-[1-[bis(aziridin-1-yl)phosphoryloxy]ethyl]-2-nitrophenyl]-4-phenylpiperidine (PubChem CID 135132992) has the molecular formula C23H29N4O4P and a molecular weight of 456.48 g/mol. Its IUPAC name is 1-[5-[1-[bis(aziridin-1-yl)phosphoryloxy]ethyl]-2-nitrophenyl]-4-phenylpiperidine.

Molecular Properties

Compound Name1-[5-[1-[bis(aziridin-1-yl)phosphoryloxy]ethyl]-2-nitrophenyl]-4-phenylpiperidine
PubChem CID135132992
Molecular FormulaC23H29N4O4P
Molecular Weight456.48 g/mol
Exact Mass456.19
IUPAC Name1-[5-[1-[bis(aziridin-1-yl)phosphoryloxy]ethyl]-2-nitrophenyl]-4-phenylpiperidine
SMILESCC(OP(=O)(N1CC1)N1CC1)c1ccc([N+](=O)[O-])c(N2CCC(c3ccccc3)CC2)c1
InChIInChI=1S/C23H29N4O4P/c1-18(31-32(30,25-13-14-25)26-15-16-26)21-7-8-22(27(28)29)23(17-21)24-11-9-20(10-12-24)19-5-3-2-4-6-19/h2-8,17-18,20H,9-16H2,1H3
InChIKeyADQQVPURCMZNRG-UHFFFAOYSA-N
XLogP4.80
TPSA78.70 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.48
LogP ≤ 54.80
H-Bond Donors ≤ 50
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'}, {'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-phenylpiperidine?
The IUPAC name of 1-[5-[1-[bis(aziridin-1-yl)phosphoryloxy]ethyl]-2-nitrophenyl]-4-phenylpiperidine (CID 135132992) is 1-[5-[1-[bis(aziridin-1-yl)phosphoryloxy]ethyl]-2-nitrophenyl]-4-phenylpiperidine.
What is the SMILES notation for 1-[5-[1-[bis(aziridin-1-yl)phosphoryloxy]ethyl]-2-nitrophenyl]-4-phenylpiperidine?
The canonical SMILES for 1-[5-[1-[bis(aziridin-1-yl)phosphoryloxy]ethyl]-2-nitrophenyl]-4-phenylpiperidine is CC(OP(=O)(N1CC1)N1CC1)c1ccc([N+](=O)[O-])c(N2CCC(c3ccccc3)CC2)c1.
What is the InChIKey of 1-[5-[1-[bis(aziridin-1-yl)phosphoryloxy]ethyl]-2-nitrophenyl]-4-phenylpiperidine?
The InChIKey is ADQQVPURCMZNRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N4O4P/c1-18(31-32(30,25-13-14-25)26-15-16-26)21-7-8-22(27(28)29)23(17-21)24-11-9-20(10-12-24)19-5-3-2-4-6-19/h2-8,17-18,20H,9-16H2,1H3.
What are the key properties of 1-[5-[1-[bis(aziridin-1-yl)phosphoryloxy]ethyl]-2-nitrophenyl]-4-phenylpiperidine?
1-[5-[1-[bis(aziridin-1-yl)phosphoryloxy]ethyl]-2-nitrophenyl]-4-phenylpiperidine has a molecular weight of 456.48 g/mol, XLogP of 4.80, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[1-[bis(aziridin-1-yl)phosphoryloxy]ethyl]-2-nitrophenyl]-4-phenylpiperidine is sourced from PubChem (CID 135132992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).