N-[2-[[(butan-2-ylamino)-(ethylamino)methylidene]amino]ethyl]-4-(trifluoromethyl)benzamide

C17H25F3N4O — CID 110944024

IUPACN-[2-[[(butan-2-ylamino)-(ethylamino)methylidene]amino]ethyl]-4-(trifluoromethyl)benzamide
SMILESCCN/C(=N\CCNC(=O)c1ccc(C(F)(F)F)cc1)NC(C)CC
InChIInChI=1S/C17H25F3N4O/c1-4-12(3)24-16(21-5-2)23-11-10-22-15(25)13-6-8-14(9-7-13)17(18,19)20/h6-9,12H,4-5,10-11H2,1-3H3,(H,22,25)(H2,21,23,24)
InChIKeyFFHABYYLEHCCRD-UHFFFAOYSA-N
MW358.41 g/mol
LogP2.79
Rot. Bonds7

About N-[2-[[(butan-2-ylamino)-(ethylamino)methylidene]amino]ethyl]-4-(trifluoromethyl)benzamide

N-[2-[[(butan-2-ylamino)-(ethylamino)methylidene]amino]ethyl]-4-(trifluoromethyl)benzamide (PubChem CID 110944024) has the molecular formula C17H25F3N4O and a molecular weight of 358.41 g/mol. Its IUPAC name is N-[2-[[(butan-2-ylamino)-(ethylamino)methylidene]amino]ethyl]-4-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[2-[[(butan-2-ylamino)-(ethylamino)methylidene]amino]ethyl]-4-(trifluoromethyl)benzamide
PubChem CID110944024
Molecular FormulaC17H25F3N4O
Molecular Weight358.41 g/mol
Exact Mass358.20
IUPAC NameN-[2-[[(butan-2-ylamino)-(ethylamino)methylidene]amino]ethyl]-4-(trifluoromethyl)benzamide
SMILESCCN/C(=N\CCNC(=O)c1ccc(C(F)(F)F)cc1)NC(C)CC
InChIInChI=1S/C17H25F3N4O/c1-4-12(3)24-16(21-5-2)23-11-10-22-15(25)13-6-8-14(9-7-13)17(18,19)20/h6-9,12H,4-5,10-11H2,1-3H3,(H,22,25)(H2,21,23,24)
InChIKeyFFHABYYLEHCCRD-UHFFFAOYSA-N
XLogP2.79
TPSA65.52 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.41
LogP ≤ 52.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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'}

Analyze N-[2-[[(butan-2-ylamino)-(ethylamino)methylidene]amino]ethyl]-4-(trifluoromethyl)benzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[2-[[ethylamino-[(1-propan-2-ylpiperidin-4-yl)amino]methylidene]amino]ethyl]-4-(trifluoromethyl)benzamide
CID 111316838
N-[2-[[ethylamino-[1-[3-(trifluoromethyl)phenyl]ethylamino]methylidene]amino]ethyl]-4-hydroxybenzamide;hydroiodide
CID 111324079
N-[2-[[(butan-2-ylamino)-(ethylamino)methylidene]amino]ethyl]-2-hydroxybenzamide
CID 110946152
N-[2-[[N-ethyl-N'-(2-methylpropyl)carbamimidoyl]amino]ethyl]-4-(trifluoromethyl)benzamide;hydroiodide
CID 111178013
N-[2-[[ethylamino-[(4-hydroxycyclohexyl)amino]methylidene]amino]ethyl]-4-(trifluoromethyl)benzamide
CID 111189544
N-[2-[[N-ethyl-N'-(4-methylsulfanylbutyl)carbamimidoyl]amino]ethyl]-4-(trifluoromethyl)benzamide
CID 111626432
N-[2-[[(butan-2-ylamino)-(ethylamino)methylidene]amino]ethyl]-3-methoxybenzamide;hydroiodide
CID 110944029
N-[2-[[ethylamino-[(4-hydroxycyclohexyl)amino]methylidene]amino]ethyl]-4-(trifluoromethyl)benzamide;hydroiodide
CID 111189543
N-[2-[[ethylamino-(propan-2-ylamino)methylidene]amino]ethyl]-4-methoxybenzamide;hydroiodide
CID 111125900
1-butan-2-yl-3-ethyl-2-[3-[[5-(trifluoromethyl)-2-pyridinyl]amino]propyl]guanidine
CID 110944262
N-[2-[[[5-(diethylamino)pentan-2-ylamino]-(ethylamino)methylidene]amino]ethyl]-4-hydroxybenzamide;hydroiodide
CID 110998526
N-butan-2-yl-4-[[[(butan-2-ylamino)-(ethylamino)methylidene]amino]methyl]benzamide;hydroiodide
CID 110944119

Frequently Asked Questions

What is the IUPAC name of N-[2-[[(butan-2-ylamino)-(ethylamino)methylidene]amino]ethyl]-4-(trifluoromethyl)benzamide?
The IUPAC name of N-[2-[[(butan-2-ylamino)-(ethylamino)methylidene]amino]ethyl]-4-(trifluoromethyl)benzamide (CID 110944024) is N-[2-[[(butan-2-ylamino)-(ethylamino)methylidene]amino]ethyl]-4-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[2-[[(butan-2-ylamino)-(ethylamino)methylidene]amino]ethyl]-4-(trifluoromethyl)benzamide?
The canonical SMILES for N-[2-[[(butan-2-ylamino)-(ethylamino)methylidene]amino]ethyl]-4-(trifluoromethyl)benzamide is CCN/C(=N\CCNC(=O)c1ccc(C(F)(F)F)cc1)NC(C)CC.
What is the InChIKey of N-[2-[[(butan-2-ylamino)-(ethylamino)methylidene]amino]ethyl]-4-(trifluoromethyl)benzamide?
The InChIKey is FFHABYYLEHCCRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25F3N4O/c1-4-12(3)24-16(21-5-2)23-11-10-22-15(25)13-6-8-14(9-7-13)17(18,19)20/h6-9,12H,4-5,10-11H2,1-3H3,(H,22,25)(H2,21,23,24).
What are the key properties of N-[2-[[(butan-2-ylamino)-(ethylamino)methylidene]amino]ethyl]-4-(trifluoromethyl)benzamide?
N-[2-[[(butan-2-ylamino)-(ethylamino)methylidene]amino]ethyl]-4-(trifluoromethyl)benzamide has a molecular weight of 358.41 g/mol, XLogP of 2.79, 7 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[(butan-2-ylamino)-(ethylamino)methylidene]amino]ethyl]-4-(trifluoromethyl)benzamide is sourced from PubChem (CID 110944024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).