N-[2-[[ethylamino-[4-(4-methoxyphenyl)piperazin-1-yl]methylidene]amino]ethyl]-2-(3-fluorophenyl)acetamide

C24H32FN5O2 — CID 111243275

IUPACN-[2-[[ethylamino-[4-(4-methoxyphenyl)piperazin-1-yl]methylidene]amino]ethyl]-2-(3-fluorophenyl)acetamide
SMILESCCN/C(=N\CCNC(=O)Cc1cccc(F)c1)N1CCN(c2ccc(OC)cc2)CC1
InChIInChI=1S/C24H32FN5O2/c1-3-26-24(28-12-11-27-23(31)18-19-5-4-6-20(25)17-19)30-15-13-29(14-16-30)21-7-9-22(32-2)10-8-21/h4-10,17H,3,11-16,18H2,1-2H3,(H,26,28)(H,27,31)
InChIKeyNAMRVSIBHGKXIT-UHFFFAOYSA-N
MW441.55 g/mol
LogP2.28
Rot. Bonds8

About N-[2-[[ethylamino-[4-(4-methoxyphenyl)piperazin-1-yl]methylidene]amino]ethyl]-2-(3-fluorophenyl)acetamide

N-[2-[[ethylamino-[4-(4-methoxyphenyl)piperazin-1-yl]methylidene]amino]ethyl]-2-(3-fluorophenyl)acetamide (PubChem CID 111243275) has the molecular formula C24H32FN5O2 and a molecular weight of 441.55 g/mol. Its IUPAC name is N-[2-[[ethylamino-[4-(4-methoxyphenyl)piperazin-1-yl]methylidene]amino]ethyl]-2-(3-fluorophenyl)acetamide.

Molecular Properties

Compound NameN-[2-[[ethylamino-[4-(4-methoxyphenyl)piperazin-1-yl]methylidene]amino]ethyl]-2-(3-fluorophenyl)acetamide
PubChem CID111243275
Molecular FormulaC24H32FN5O2
Molecular Weight441.55 g/mol
Exact Mass441.25
IUPAC NameN-[2-[[ethylamino-[4-(4-methoxyphenyl)piperazin-1-yl]methylidene]amino]ethyl]-2-(3-fluorophenyl)acetamide
SMILESCCN/C(=N\CCNC(=O)Cc1cccc(F)c1)N1CCN(c2ccc(OC)cc2)CC1
InChIInChI=1S/C24H32FN5O2/c1-3-26-24(28-12-11-27-23(31)18-19-5-4-6-20(25)17-19)30-15-13-29(14-16-30)21-7-9-22(32-2)10-8-21/h4-10,17H,3,11-16,18H2,1-2H3,(H,26,28)(H,27,31)
InChIKeyNAMRVSIBHGKXIT-UHFFFAOYSA-N
XLogP2.28
TPSA69.20 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.55
LogP ≤ 52.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[2-[[ethylamino-[4-(4-methoxyphenyl)piperazin-1-yl]methylidene]amino]ethyl]-2-(3-fluorophenyl)acetamide?
The IUPAC name of N-[2-[[ethylamino-[4-(4-methoxyphenyl)piperazin-1-yl]methylidene]amino]ethyl]-2-(3-fluorophenyl)acetamide (CID 111243275) is N-[2-[[ethylamino-[4-(4-methoxyphenyl)piperazin-1-yl]methylidene]amino]ethyl]-2-(3-fluorophenyl)acetamide.
What is the SMILES notation for N-[2-[[ethylamino-[4-(4-methoxyphenyl)piperazin-1-yl]methylidene]amino]ethyl]-2-(3-fluorophenyl)acetamide?
The canonical SMILES for N-[2-[[ethylamino-[4-(4-methoxyphenyl)piperazin-1-yl]methylidene]amino]ethyl]-2-(3-fluorophenyl)acetamide is CCN/C(=N\CCNC(=O)Cc1cccc(F)c1)N1CCN(c2ccc(OC)cc2)CC1.
What is the InChIKey of N-[2-[[ethylamino-[4-(4-methoxyphenyl)piperazin-1-yl]methylidene]amino]ethyl]-2-(3-fluorophenyl)acetamide?
The InChIKey is NAMRVSIBHGKXIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32FN5O2/c1-3-26-24(28-12-11-27-23(31)18-19-5-4-6-20(25)17-19)30-15-13-29(14-16-30)21-7-9-22(32-2)10-8-21/h4-10,17H,3,11-16,18H2,1-2H3,(H,26,28)(H,27,31).
What are the key properties of N-[2-[[ethylamino-[4-(4-methoxyphenyl)piperazin-1-yl]methylidene]amino]ethyl]-2-(3-fluorophenyl)acetamide?
N-[2-[[ethylamino-[4-(4-methoxyphenyl)piperazin-1-yl]methylidene]amino]ethyl]-2-(3-fluorophenyl)acetamide has a molecular weight of 441.55 g/mol, XLogP of 2.28, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[ethylamino-[4-(4-methoxyphenyl)piperazin-1-yl]methylidene]amino]ethyl]-2-(3-fluorophenyl)acetamide is sourced from PubChem (CID 111243275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).