N-(6-azido-4-diethoxyphosphoryl-2-pentan-3-yloxycyclohex-3-en-1-yl)acetamide

C17H31N4O5P — CID 140549641

IUPACN-(6-azido-4-diethoxyphosphoryl-2-pentan-3-yloxycyclohex-3-en-1-yl)acetamide
SMILESCCOP(=O)(OCC)C1=CC(OC(CC)CC)C(NC(C)=O)C(N=[N+]=[N-])C1
InChIInChI=1S/C17H31N4O5P/c1-6-13(7-2)26-16-11-14(27(23,24-8-3)25-9-4)10-15(20-21-18)17(16)19-12(5)22/h11,13,15-17H,6-10H2,1-5H3,(H,19,22)
InChIKeyVOTUJRYIRDXPLW-UHFFFAOYSA-N
MW402.43 g/mol
LogP4.30
Rot. Bonds11

About N-(6-azido-4-diethoxyphosphoryl-2-pentan-3-yloxycyclohex-3-en-1-yl)acetamide

N-(6-azido-4-diethoxyphosphoryl-2-pentan-3-yloxycyclohex-3-en-1-yl)acetamide (PubChem CID 140549641) has the molecular formula C17H31N4O5P and a molecular weight of 402.43 g/mol. Its IUPAC name is N-(6-azido-4-diethoxyphosphoryl-2-pentan-3-yloxycyclohex-3-en-1-yl)acetamide.

Molecular Properties

Compound NameN-(6-azido-4-diethoxyphosphoryl-2-pentan-3-yloxycyclohex-3-en-1-yl)acetamide
PubChem CID140549641
Molecular FormulaC17H31N4O5P
Molecular Weight402.43 g/mol
Exact Mass402.20
IUPAC NameN-(6-azido-4-diethoxyphosphoryl-2-pentan-3-yloxycyclohex-3-en-1-yl)acetamide
SMILESCCOP(=O)(OCC)C1=CC(OC(CC)CC)C(NC(C)=O)C(N=[N+]=[N-])C1
InChIInChI=1S/C17H31N4O5P/c1-6-13(7-2)26-16-11-14(27(23,24-8-3)25-9-4)10-15(20-21-18)17(16)19-12(5)22/h11,13,15-17H,6-10H2,1-5H3,(H,19,22)
InChIKeyVOTUJRYIRDXPLW-UHFFFAOYSA-N
XLogP4.30
TPSA122.62 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.43
LogP ≤ 54.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(6-azido-4-diethoxyphosphoryl-2-pentan-3-yloxycyclohex-3-en-1-yl)acetamide?
The IUPAC name of N-(6-azido-4-diethoxyphosphoryl-2-pentan-3-yloxycyclohex-3-en-1-yl)acetamide (CID 140549641) is N-(6-azido-4-diethoxyphosphoryl-2-pentan-3-yloxycyclohex-3-en-1-yl)acetamide.
What is the SMILES notation for N-(6-azido-4-diethoxyphosphoryl-2-pentan-3-yloxycyclohex-3-en-1-yl)acetamide?
The canonical SMILES for N-(6-azido-4-diethoxyphosphoryl-2-pentan-3-yloxycyclohex-3-en-1-yl)acetamide is CCOP(=O)(OCC)C1=CC(OC(CC)CC)C(NC(C)=O)C(N=[N+]=[N-])C1.
What is the InChIKey of N-(6-azido-4-diethoxyphosphoryl-2-pentan-3-yloxycyclohex-3-en-1-yl)acetamide?
The InChIKey is VOTUJRYIRDXPLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H31N4O5P/c1-6-13(7-2)26-16-11-14(27(23,24-8-3)25-9-4)10-15(20-21-18)17(16)19-12(5)22/h11,13,15-17H,6-10H2,1-5H3,(H,19,22).
What are the key properties of N-(6-azido-4-diethoxyphosphoryl-2-pentan-3-yloxycyclohex-3-en-1-yl)acetamide?
N-(6-azido-4-diethoxyphosphoryl-2-pentan-3-yloxycyclohex-3-en-1-yl)acetamide has a molecular weight of 402.43 g/mol, XLogP of 4.30, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-azido-4-diethoxyphosphoryl-2-pentan-3-yloxycyclohex-3-en-1-yl)acetamide is sourced from PubChem (CID 140549641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).