5-[1-[bis(aziridin-1-yl)phosphoryloxy]ethyl]-N-methyl-N-(2-morpholin-4-ylethyl)-2-nitroaniline

C19H30N5O5P — CID 135132997

IUPAC5-[1-[bis(aziridin-1-yl)phosphoryloxy]ethyl]-N-methyl-N-(2-morpholin-4-ylethyl)-2-nitroaniline
SMILESCC(OP(=O)(N1CC1)N1CC1)c1ccc([N+](=O)[O-])c(N(C)CCN2CCOCC2)c1
InChIInChI=1S/C19H30N5O5P/c1-16(29-30(27,22-7-8-22)23-9-10-23)17-3-4-18(24(25)26)19(15-17)20(2)5-6-21-11-13-28-14-12-21/h3-4,15-16H,5-14H2,1-2H3
InChIKeyLVVVHAHOSYLNDM-UHFFFAOYSA-N
MW439.45 g/mol
LogP2.18
Rot. Bonds10

About 5-[1-[bis(aziridin-1-yl)phosphoryloxy]ethyl]-N-methyl-N-(2-morpholin-4-ylethyl)-2-nitroaniline

5-[1-[bis(aziridin-1-yl)phosphoryloxy]ethyl]-N-methyl-N-(2-morpholin-4-ylethyl)-2-nitroaniline (PubChem CID 135132997) has the molecular formula C19H30N5O5P and a molecular weight of 439.45 g/mol. Its IUPAC name is 5-[1-[bis(aziridin-1-yl)phosphoryloxy]ethyl]-N-methyl-N-(2-morpholin-4-ylethyl)-2-nitroaniline.

Molecular Properties

Compound Name5-[1-[bis(aziridin-1-yl)phosphoryloxy]ethyl]-N-methyl-N-(2-morpholin-4-ylethyl)-2-nitroaniline
PubChem CID135132997
Molecular FormulaC19H30N5O5P
Molecular Weight439.45 g/mol
Exact Mass439.20
IUPAC Name5-[1-[bis(aziridin-1-yl)phosphoryloxy]ethyl]-N-methyl-N-(2-morpholin-4-ylethyl)-2-nitroaniline
SMILESCC(OP(=O)(N1CC1)N1CC1)c1ccc([N+](=O)[O-])c(N(C)CCN2CCOCC2)c1
InChIInChI=1S/C19H30N5O5P/c1-16(29-30(27,22-7-8-22)23-9-10-23)17-3-4-18(24(25)26)19(15-17)20(2)5-6-21-11-13-28-14-12-21/h3-4,15-16H,5-14H2,1-2H3
InChIKeyLVVVHAHOSYLNDM-UHFFFAOYSA-N
XLogP2.18
TPSA91.17 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.45
LogP ≤ 52.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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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Related Compounds

CID 135132989
CID 135132989
CID 135133382
CID 135133382
CID 135133598
CID 135133598
CID 43505884
CID 43505884
CID 123830896
CID 123830896
CID 135132981
CID 135132981
CID 135132983
CID 135132983
CID 135132984
CID 135132984
CID 135132992
CID 135132992
CID 135133365
CID 135133365
CID 135133368
CID 135133368
CID 135133375
CID 135133375

Frequently Asked Questions

What is the IUPAC name of 5-[1-[bis(aziridin-1-yl)phosphoryloxy]ethyl]-N-methyl-N-(2-morpholin-4-ylethyl)-2-nitroaniline?
The IUPAC name of 5-[1-[bis(aziridin-1-yl)phosphoryloxy]ethyl]-N-methyl-N-(2-morpholin-4-ylethyl)-2-nitroaniline (CID 135132997) is 5-[1-[bis(aziridin-1-yl)phosphoryloxy]ethyl]-N-methyl-N-(2-morpholin-4-ylethyl)-2-nitroaniline.
What is the SMILES notation for 5-[1-[bis(aziridin-1-yl)phosphoryloxy]ethyl]-N-methyl-N-(2-morpholin-4-ylethyl)-2-nitroaniline?
The canonical SMILES for 5-[1-[bis(aziridin-1-yl)phosphoryloxy]ethyl]-N-methyl-N-(2-morpholin-4-ylethyl)-2-nitroaniline is CC(OP(=O)(N1CC1)N1CC1)c1ccc([N+](=O)[O-])c(N(C)CCN2CCOCC2)c1.
What is the InChIKey of 5-[1-[bis(aziridin-1-yl)phosphoryloxy]ethyl]-N-methyl-N-(2-morpholin-4-ylethyl)-2-nitroaniline?
The InChIKey is LVVVHAHOSYLNDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30N5O5P/c1-16(29-30(27,22-7-8-22)23-9-10-23)17-3-4-18(24(25)26)19(15-17)20(2)5-6-21-11-13-28-14-12-21/h3-4,15-16H,5-14H2,1-2H3.
What are the key properties of 5-[1-[bis(aziridin-1-yl)phosphoryloxy]ethyl]-N-methyl-N-(2-morpholin-4-ylethyl)-2-nitroaniline?
5-[1-[bis(aziridin-1-yl)phosphoryloxy]ethyl]-N-methyl-N-(2-morpholin-4-ylethyl)-2-nitroaniline has a molecular weight of 439.45 g/mol, XLogP of 2.18, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-[bis(aziridin-1-yl)phosphoryloxy]ethyl]-N-methyl-N-(2-morpholin-4-ylethyl)-2-nitroaniline is sourced from PubChem (CID 135132997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).