4-[4-[(2Z)-2-amino-2-hydroxyiminoethyl]benzoyl]-N-octadecylpiperazine-1-carboxamide

C32H55N5O3 — CID 87999488

IUPAC4-[4-[(2Z)-2-amino-2-hydroxyiminoethyl]benzoyl]-N-octadecylpiperazine-1-carboxamide
SMILESCCCCCCCCCCCCCCCCCCNC(=O)N1CCN(C(=O)c2ccc(C/C(N)=N/O)cc2)CC1
InChIInChI=1S/C32H55N5O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-22-34-32(39)37-25-23-36(24-26-37)31(38)29-20-18-28(19-21-29)27-30(33)35-40/h18-21,40H,2-17,22-27H2,1H3,(H2,33,35)(H,34,39)
InChIKeyGVTGHYAZKLNAKO-UHFFFAOYSA-N
MW557.82 g/mol
LogP6.70
Rot. Bonds20

About 4-[4-[(2Z)-2-amino-2-hydroxyiminoethyl]benzoyl]-N-octadecylpiperazine-1-carboxamide

4-[4-[(2Z)-2-amino-2-hydroxyiminoethyl]benzoyl]-N-octadecylpiperazine-1-carboxamide (PubChem CID 87999488) has the molecular formula C32H55N5O3 and a molecular weight of 557.82 g/mol. Its IUPAC name is 4-[4-[(2Z)-2-amino-2-hydroxyiminoethyl]benzoyl]-N-octadecylpiperazine-1-carboxamide.

Molecular Properties

Compound Name4-[4-[(2Z)-2-amino-2-hydroxyiminoethyl]benzoyl]-N-octadecylpiperazine-1-carboxamide
PubChem CID87999488
Molecular FormulaC32H55N5O3
Molecular Weight557.82 g/mol
Exact Mass557.43
IUPAC Name4-[4-[(2Z)-2-amino-2-hydroxyiminoethyl]benzoyl]-N-octadecylpiperazine-1-carboxamide
SMILESCCCCCCCCCCCCCCCCCCNC(=O)N1CCN(C(=O)c2ccc(C/C(N)=N/O)cc2)CC1
InChIInChI=1S/C32H55N5O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-22-34-32(39)37-25-23-36(24-26-37)31(38)29-20-18-28(19-21-29)27-30(33)35-40/h18-21,40H,2-17,22-27H2,1H3,(H2,33,35)(H,34,39)
InChIKeyGVTGHYAZKLNAKO-UHFFFAOYSA-N
XLogP6.70
TPSA111.26 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds20
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500557.82
LogP ≤ 56.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[(2Z)-2-amino-2-hydroxyiminoethyl]benzoyl]-N-octadecylpiperazine-1-carboxamide?
The IUPAC name of 4-[4-[(2Z)-2-amino-2-hydroxyiminoethyl]benzoyl]-N-octadecylpiperazine-1-carboxamide (CID 87999488) is 4-[4-[(2Z)-2-amino-2-hydroxyiminoethyl]benzoyl]-N-octadecylpiperazine-1-carboxamide.
What is the SMILES notation for 4-[4-[(2Z)-2-amino-2-hydroxyiminoethyl]benzoyl]-N-octadecylpiperazine-1-carboxamide?
The canonical SMILES for 4-[4-[(2Z)-2-amino-2-hydroxyiminoethyl]benzoyl]-N-octadecylpiperazine-1-carboxamide is CCCCCCCCCCCCCCCCCCNC(=O)N1CCN(C(=O)c2ccc(C/C(N)=N/O)cc2)CC1.
What is the InChIKey of 4-[4-[(2Z)-2-amino-2-hydroxyiminoethyl]benzoyl]-N-octadecylpiperazine-1-carboxamide?
The InChIKey is GVTGHYAZKLNAKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H55N5O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-22-34-32(39)37-25-23-36(24-26-37)31(38)29-20-18-28(19-21-29)27-30(33)35-40/h18-21,40H,2-17,22-27H2,1H3,(H2,33,35)(H,34,39).
What are the key properties of 4-[4-[(2Z)-2-amino-2-hydroxyiminoethyl]benzoyl]-N-octadecylpiperazine-1-carboxamide?
4-[4-[(2Z)-2-amino-2-hydroxyiminoethyl]benzoyl]-N-octadecylpiperazine-1-carboxamide has a molecular weight of 557.82 g/mol, XLogP of 6.70, 20 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[(2Z)-2-amino-2-hydroxyiminoethyl]benzoyl]-N-octadecylpiperazine-1-carboxamide is sourced from PubChem (CID 87999488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).