N-[2-[[(4-acetylpiperazin-1-yl)-(ethylamino)methylidene]amino]ethyl]-3-fluoro-4-methylbenzamide

C19H28FN5O2 — CID 110963951

IUPACN-[2-[[(4-acetylpiperazin-1-yl)-(ethylamino)methylidene]amino]ethyl]-3-fluoro-4-methylbenzamide
SMILESCCN/C(=N\CCNC(=O)c1ccc(C)c(F)c1)N1CCN(C(C)=O)CC1
InChIInChI=1S/C19H28FN5O2/c1-4-21-19(25-11-9-24(10-12-25)15(3)26)23-8-7-22-18(27)16-6-5-14(2)17(20)13-16/h5-6,13H,4,7-12H2,1-3H3,(H,21,23)(H,22,27)
InChIKeyYRSSNBBBVBGXFC-UHFFFAOYSA-N
MW377.46 g/mol
LogP0.99
Rot. Bonds5

About N-[2-[[(4-acetylpiperazin-1-yl)-(ethylamino)methylidene]amino]ethyl]-3-fluoro-4-methylbenzamide

N-[2-[[(4-acetylpiperazin-1-yl)-(ethylamino)methylidene]amino]ethyl]-3-fluoro-4-methylbenzamide (PubChem CID 110963951) has the molecular formula C19H28FN5O2 and a molecular weight of 377.46 g/mol. Its IUPAC name is N-[2-[[(4-acetylpiperazin-1-yl)-(ethylamino)methylidene]amino]ethyl]-3-fluoro-4-methylbenzamide.

Molecular Properties

Compound NameN-[2-[[(4-acetylpiperazin-1-yl)-(ethylamino)methylidene]amino]ethyl]-3-fluoro-4-methylbenzamide
PubChem CID110963951
Molecular FormulaC19H28FN5O2
Molecular Weight377.46 g/mol
Exact Mass377.22
IUPAC NameN-[2-[[(4-acetylpiperazin-1-yl)-(ethylamino)methylidene]amino]ethyl]-3-fluoro-4-methylbenzamide
SMILESCCN/C(=N\CCNC(=O)c1ccc(C)c(F)c1)N1CCN(C(C)=O)CC1
InChIInChI=1S/C19H28FN5O2/c1-4-21-19(25-11-9-24(10-12-25)15(3)26)23-8-7-22-18(27)16-6-5-14(2)17(20)13-16/h5-6,13H,4,7-12H2,1-3H3,(H,21,23)(H,22,27)
InChIKeyYRSSNBBBVBGXFC-UHFFFAOYSA-N
XLogP0.99
TPSA77.04 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.46
LogP ≤ 50.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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'}

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Related Compounds

ethyl 4-[N-ethyl-N'-[2-[(3-fluoro-4-methylbenzoyl)amino]ethyl]carbamimidoyl]piperazine-1-carboxylate
CID 111162624
ethyl 4-[N-[2-[(3-fluoro-4-methylbenzoyl)amino]ethyl]-N'-methylcarbamimidoyl]piperazine-1-carboxylate;hydroiodide
CID 111163846
4-acetyl-N'-[2-(2,6-difluorophenyl)ethyl]-N-ethylpiperazine-1-carboximidamide;hydroiodide
CID 110962698
N-[2-[[ethylamino-(prop-2-ynylamino)methylidene]amino]ethyl]-3-fluoro-4-methylbenzamide
CID 136921877
4-bromo-N-[2-[[ethylamino(pyrrolidin-1-yl)methylidene]amino]ethyl]benzamide;hydroiodide
CID 110956743
N-[2-[[N'-[2-(cyclopropanecarbonylamino)ethyl]-N-ethylcarbamimidoyl]amino]ethyl]-3-fluoro-4-methylbenzamide
CID 111927802
N-[2-[[ethylamino-[(4-hydroxycyclohexyl)amino]methylidene]amino]ethyl]-3-fluoro-4-methylbenzamide;hydroiodide
CID 111190243
N-[2-[[(4-acetylpiperazin-1-yl)-(ethylamino)methylidene]amino]ethyl]pyrazine-2-carboxamide
CID 119115877
N-[2-[[(4-acetylpiperazin-1-yl)-(ethylamino)methylidene]amino]ethyl]pyrazine-2-carboxamide;hydroiodide
CID 119115876
3-[[[(4-acetylpiperazin-1-yl)-(ethylamino)methylidene]amino]methyl]-N-[2-(dimethylamino)ethyl]benzamide
CID 110962775
N-[2-[[ethylamino-[4-(3-methoxyphenyl)piperazin-1-yl]methylidene]amino]ethyl]-3-methoxybenzamide;hydroiodide
CID 111290836
N-[2-[[amino-(tert-butylamino)methylidene]amino]ethyl]-3-fluoro-4-methylbenzamide
CID 111043668

Frequently Asked Questions

What is the IUPAC name of N-[2-[[(4-acetylpiperazin-1-yl)-(ethylamino)methylidene]amino]ethyl]-3-fluoro-4-methylbenzamide?
The IUPAC name of N-[2-[[(4-acetylpiperazin-1-yl)-(ethylamino)methylidene]amino]ethyl]-3-fluoro-4-methylbenzamide (CID 110963951) is N-[2-[[(4-acetylpiperazin-1-yl)-(ethylamino)methylidene]amino]ethyl]-3-fluoro-4-methylbenzamide.
What is the SMILES notation for N-[2-[[(4-acetylpiperazin-1-yl)-(ethylamino)methylidene]amino]ethyl]-3-fluoro-4-methylbenzamide?
The canonical SMILES for N-[2-[[(4-acetylpiperazin-1-yl)-(ethylamino)methylidene]amino]ethyl]-3-fluoro-4-methylbenzamide is CCN/C(=N\CCNC(=O)c1ccc(C)c(F)c1)N1CCN(C(C)=O)CC1.
What is the InChIKey of N-[2-[[(4-acetylpiperazin-1-yl)-(ethylamino)methylidene]amino]ethyl]-3-fluoro-4-methylbenzamide?
The InChIKey is YRSSNBBBVBGXFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28FN5O2/c1-4-21-19(25-11-9-24(10-12-25)15(3)26)23-8-7-22-18(27)16-6-5-14(2)17(20)13-16/h5-6,13H,4,7-12H2,1-3H3,(H,21,23)(H,22,27).
What are the key properties of N-[2-[[(4-acetylpiperazin-1-yl)-(ethylamino)methylidene]amino]ethyl]-3-fluoro-4-methylbenzamide?
N-[2-[[(4-acetylpiperazin-1-yl)-(ethylamino)methylidene]amino]ethyl]-3-fluoro-4-methylbenzamide has a molecular weight of 377.46 g/mol, XLogP of 0.99, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[(4-acetylpiperazin-1-yl)-(ethylamino)methylidene]amino]ethyl]-3-fluoro-4-methylbenzamide is sourced from PubChem (CID 110963951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).