2-[1-[3-acetyl-5-[1-(3,5-diacetylanilino)decylamino]phenyl]ethylideneamino]guanidine

C31H44N6O3 — CID 172864986

IUPAC2-[1-[3-acetyl-5-[1-(3,5-diacetylanilino)decylamino]phenyl]ethylideneamino]guanidine
SMILESCCCCCCCCCC(Nc1cc(C(C)=O)cc(C(C)=O)c1)Nc1cc(C(C)=O)cc(C(C)=NN=C(N)N)c1
InChIInChI=1S/C31H44N6O3/c1-6-7-8-9-10-11-12-13-30(35-29-18-26(22(4)39)15-27(19-29)23(5)40)34-28-16-24(14-25(17-28)21(3)38)20(2)36-37-31(32)33/h14-19,30,34-35H,6-13H2,1-5H3,(H4,32,33,37)
InChIKeyZWEHFPDKGYPVBF-UHFFFAOYSA-N
MW548.73 g/mol
LogP6.28
Rot. Bonds17

About 2-[1-[3-acetyl-5-[1-(3,5-diacetylanilino)decylamino]phenyl]ethylideneamino]guanidine

2-[1-[3-acetyl-5-[1-(3,5-diacetylanilino)decylamino]phenyl]ethylideneamino]guanidine (PubChem CID 172864986) has the molecular formula C31H44N6O3 and a molecular weight of 548.73 g/mol. Its IUPAC name is 2-[1-[3-acetyl-5-[1-(3,5-diacetylanilino)decylamino]phenyl]ethylideneamino]guanidine.

Molecular Properties

Compound Name2-[1-[3-acetyl-5-[1-(3,5-diacetylanilino)decylamino]phenyl]ethylideneamino]guanidine
PubChem CID172864986
Molecular FormulaC31H44N6O3
Molecular Weight548.73 g/mol
Exact Mass548.35
IUPAC Name2-[1-[3-acetyl-5-[1-(3,5-diacetylanilino)decylamino]phenyl]ethylideneamino]guanidine
SMILESCCCCCCCCCC(Nc1cc(C(C)=O)cc(C(C)=O)c1)Nc1cc(C(C)=O)cc(C(C)=NN=C(N)N)c1
InChIInChI=1S/C31H44N6O3/c1-6-7-8-9-10-11-12-13-30(35-29-18-26(22(4)39)15-27(19-29)23(5)40)34-28-16-24(14-25(17-28)21(3)38)20(2)36-37-31(32)33/h14-19,30,34-35H,6-13H2,1-5H3,(H4,32,33,37)
InChIKeyZWEHFPDKGYPVBF-UHFFFAOYSA-N
XLogP6.28
TPSA152.03 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds17
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.73
LogP ≤ 56.28
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', '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 2-[1-[3-acetyl-5-[1-(3,5-diacetylanilino)decylamino]phenyl]ethylideneamino]guanidine?
The IUPAC name of 2-[1-[3-acetyl-5-[1-(3,5-diacetylanilino)decylamino]phenyl]ethylideneamino]guanidine (CID 172864986) is 2-[1-[3-acetyl-5-[1-(3,5-diacetylanilino)decylamino]phenyl]ethylideneamino]guanidine.
What is the SMILES notation for 2-[1-[3-acetyl-5-[1-(3,5-diacetylanilino)decylamino]phenyl]ethylideneamino]guanidine?
The canonical SMILES for 2-[1-[3-acetyl-5-[1-(3,5-diacetylanilino)decylamino]phenyl]ethylideneamino]guanidine is CCCCCCCCCC(Nc1cc(C(C)=O)cc(C(C)=O)c1)Nc1cc(C(C)=O)cc(C(C)=NN=C(N)N)c1.
What is the InChIKey of 2-[1-[3-acetyl-5-[1-(3,5-diacetylanilino)decylamino]phenyl]ethylideneamino]guanidine?
The InChIKey is ZWEHFPDKGYPVBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H44N6O3/c1-6-7-8-9-10-11-12-13-30(35-29-18-26(22(4)39)15-27(19-29)23(5)40)34-28-16-24(14-25(17-28)21(3)38)20(2)36-37-31(32)33/h14-19,30,34-35H,6-13H2,1-5H3,(H4,32,33,37).
What are the key properties of 2-[1-[3-acetyl-5-[1-(3,5-diacetylanilino)decylamino]phenyl]ethylideneamino]guanidine?
2-[1-[3-acetyl-5-[1-(3,5-diacetylanilino)decylamino]phenyl]ethylideneamino]guanidine has a molecular weight of 548.73 g/mol, XLogP of 6.28, 17 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[3-acetyl-5-[1-(3,5-diacetylanilino)decylamino]phenyl]ethylideneamino]guanidine is sourced from PubChem (CID 172864986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).