1-[5-[(4-ethylheptanoylamino)methyl]-2-nitrophenyl]ethyl propan-2-yl hydrogen phosphate

C21H35N2O7P — CID 135196641

IUPAC1-[5-[(4-ethylheptanoylamino)methyl]-2-nitrophenyl]ethyl propan-2-yl hydrogen phosphate
SMILESCCCC(CC)CCC(=O)NCc1ccc([N+](=O)[O-])c(C(C)OP(=O)(O)OC(C)C)c1
InChIInChI=1S/C21H35N2O7P/c1-6-8-17(7-2)10-12-21(24)22-14-18-9-11-20(23(25)26)19(13-18)16(5)30-31(27,28)29-15(3)4/h9,11,13,15-17H,6-8,10,12,14H2,1-5H3,(H,22,24)(H,27,28)
InChIKeyNVPIVYOKCQOMKP-UHFFFAOYSA-N
MW458.49 g/mol
LogP5.42
Rot. Bonds14

About 1-[5-[(4-ethylheptanoylamino)methyl]-2-nitrophenyl]ethyl propan-2-yl hydrogen phosphate

1-[5-[(4-ethylheptanoylamino)methyl]-2-nitrophenyl]ethyl propan-2-yl hydrogen phosphate (PubChem CID 135196641) has the molecular formula C21H35N2O7P and a molecular weight of 458.49 g/mol. Its IUPAC name is 1-[5-[(4-ethylheptanoylamino)methyl]-2-nitrophenyl]ethyl propan-2-yl hydrogen phosphate.

Molecular Properties

Compound Name1-[5-[(4-ethylheptanoylamino)methyl]-2-nitrophenyl]ethyl propan-2-yl hydrogen phosphate
PubChem CID135196641
Molecular FormulaC21H35N2O7P
Molecular Weight458.49 g/mol
Exact Mass458.22
IUPAC Name1-[5-[(4-ethylheptanoylamino)methyl]-2-nitrophenyl]ethyl propan-2-yl hydrogen phosphate
SMILESCCCC(CC)CCC(=O)NCc1ccc([N+](=O)[O-])c(C(C)OP(=O)(O)OC(C)C)c1
InChIInChI=1S/C21H35N2O7P/c1-6-8-17(7-2)10-12-21(24)22-14-18-9-11-20(23(25)26)19(13-18)16(5)30-31(27,28)29-15(3)4/h9,11,13,15-17H,6-8,10,12,14H2,1-5H3,(H,22,24)(H,27,28)
InChIKeyNVPIVYOKCQOMKP-UHFFFAOYSA-N
XLogP5.42
TPSA128.00 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.49
LogP ≤ 55.42
H-Bond Donors ≤ 52
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'}

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Frequently Asked Questions

What is the IUPAC name of 1-[5-[(4-ethylheptanoylamino)methyl]-2-nitrophenyl]ethyl propan-2-yl hydrogen phosphate?
The IUPAC name of 1-[5-[(4-ethylheptanoylamino)methyl]-2-nitrophenyl]ethyl propan-2-yl hydrogen phosphate (CID 135196641) is 1-[5-[(4-ethylheptanoylamino)methyl]-2-nitrophenyl]ethyl propan-2-yl hydrogen phosphate.
What is the SMILES notation for 1-[5-[(4-ethylheptanoylamino)methyl]-2-nitrophenyl]ethyl propan-2-yl hydrogen phosphate?
The canonical SMILES for 1-[5-[(4-ethylheptanoylamino)methyl]-2-nitrophenyl]ethyl propan-2-yl hydrogen phosphate is CCCC(CC)CCC(=O)NCc1ccc([N+](=O)[O-])c(C(C)OP(=O)(O)OC(C)C)c1.
What is the InChIKey of 1-[5-[(4-ethylheptanoylamino)methyl]-2-nitrophenyl]ethyl propan-2-yl hydrogen phosphate?
The InChIKey is NVPIVYOKCQOMKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H35N2O7P/c1-6-8-17(7-2)10-12-21(24)22-14-18-9-11-20(23(25)26)19(13-18)16(5)30-31(27,28)29-15(3)4/h9,11,13,15-17H,6-8,10,12,14H2,1-5H3,(H,22,24)(H,27,28).
What are the key properties of 1-[5-[(4-ethylheptanoylamino)methyl]-2-nitrophenyl]ethyl propan-2-yl hydrogen phosphate?
1-[5-[(4-ethylheptanoylamino)methyl]-2-nitrophenyl]ethyl propan-2-yl hydrogen phosphate has a molecular weight of 458.49 g/mol, XLogP of 5.42, 14 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[(4-ethylheptanoylamino)methyl]-2-nitrophenyl]ethyl propan-2-yl hydrogen phosphate is sourced from PubChem (CID 135196641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).