N-[2-[[N'-[2-(cyclopropanecarbonylamino)ethyl]-N-ethylcarbamimidoyl]amino]ethyl]-3-fluoro-4-methylbenzamide

C19H28FN5O2 — CID 111927802

IUPACN-[2-[[N'-[2-(cyclopropanecarbonylamino)ethyl]-N-ethylcarbamimidoyl]amino]ethyl]-3-fluoro-4-methylbenzamide
SMILESCCN/C(=N\CCNC(=O)C1CC1)NCCNC(=O)c1ccc(C)c(F)c1
InChIInChI=1S/C19H28FN5O2/c1-3-21-19(24-10-8-22-17(26)14-6-7-14)25-11-9-23-18(27)15-5-4-13(2)16(20)12-15/h4-5,12,14H,3,6-11H2,1-2H3,(H,22,26)(H,23,27)(H2,21,24,25)
InChIKeyAAUOKQFMINZUDI-UHFFFAOYSA-N
MW377.46 g/mol
LogP0.95
Rot. Bonds9

About N-[2-[[N'-[2-(cyclopropanecarbonylamino)ethyl]-N-ethylcarbamimidoyl]amino]ethyl]-3-fluoro-4-methylbenzamide

N-[2-[[N'-[2-(cyclopropanecarbonylamino)ethyl]-N-ethylcarbamimidoyl]amino]ethyl]-3-fluoro-4-methylbenzamide (PubChem CID 111927802) has the molecular formula C19H28FN5O2 and a molecular weight of 377.46 g/mol. Its IUPAC name is N-[2-[[N'-[2-(cyclopropanecarbonylamino)ethyl]-N-ethylcarbamimidoyl]amino]ethyl]-3-fluoro-4-methylbenzamide.

Molecular Properties

Compound NameN-[2-[[N'-[2-(cyclopropanecarbonylamino)ethyl]-N-ethylcarbamimidoyl]amino]ethyl]-3-fluoro-4-methylbenzamide
PubChem CID111927802
Molecular FormulaC19H28FN5O2
Molecular Weight377.46 g/mol
Exact Mass377.22
IUPAC NameN-[2-[[N'-[2-(cyclopropanecarbonylamino)ethyl]-N-ethylcarbamimidoyl]amino]ethyl]-3-fluoro-4-methylbenzamide
SMILESCCN/C(=N\CCNC(=O)C1CC1)NCCNC(=O)c1ccc(C)c(F)c1
InChIInChI=1S/C19H28FN5O2/c1-3-21-19(24-10-8-22-17(26)14-6-7-14)25-11-9-23-18(27)15-5-4-13(2)16(20)12-15/h4-5,12,14H,3,6-11H2,1-2H3,(H,22,26)(H,23,27)(H2,21,24,25)
InChIKeyAAUOKQFMINZUDI-UHFFFAOYSA-N
XLogP0.95
TPSA94.62 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.46
LogP ≤ 50.95
H-Bond Donors ≤ 54
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

N-[2-[[ethylamino-(prop-2-ynylamino)methylidene]amino]ethyl]-3-fluoro-4-methylbenzamide
CID 136921877
4-bromo-N-[2-[[N'-[2-(cyclopropanecarbonylamino)ethyl]-N-ethylcarbamimidoyl]amino]ethyl]benzamide;hydroiodide
CID 111926907
N-[2-[[N'-(2-ethoxyethyl)-N-ethylcarbamimidoyl]amino]ethyl]-3-fluoro-4-methylbenzamide;hydroiodide
CID 111894358
N-[2-[[ethylamino-[(4-hydroxycyclohexyl)amino]methylidene]amino]ethyl]-3-fluoro-4-methylbenzamide;hydroiodide
CID 111190243
N-[2-[(3-fluoro-4-methylbenzoyl)amino]ethyl]pyrrolidine-3-carboxamide
CID 119704149
N-[2-[[N-ethyl-N'-[(4-fluoro-3-methylphenyl)methyl]carbamimidoyl]amino]ethyl]cyclopropanecarboxamide
CID 111854408
N-[2-[[N'-[2-(3,4-dimethoxyphenyl)ethyl]-N-ethylcarbamimidoyl]amino]ethyl]-3-fluoro-4-methylbenzamide;hydroiodide
CID 111214316
N-[2-[[ethylamino-[2-(2-fluorophenyl)sulfanylethylamino]methylidene]amino]ethyl]cyclopropanecarboxamide
CID 111578568
N-[2-[[ethylamino-[2-(4-methylphenoxy)ethylamino]methylidene]amino]ethyl]cyclopropanecarboxamide
CID 111277131
N-[2-[[N'-[[4-(dimethylcarbamoyl)phenyl]methyl]-N-ethylcarbamimidoyl]amino]ethyl]-3-fluoro-4-methylbenzamide;hydroiodide
CID 111872956
N-[2-[[(4-acetylpiperazin-1-yl)-(ethylamino)methylidene]amino]ethyl]-3-fluoro-4-methylbenzamide
CID 110963951
N-[2-[(N,N'-dimethylcarbamimidoyl)amino]ethyl]-3-fluoro-4-methylbenzamide
CID 110914733

Frequently Asked Questions

What is the IUPAC name of N-[2-[[N'-[2-(cyclopropanecarbonylamino)ethyl]-N-ethylcarbamimidoyl]amino]ethyl]-3-fluoro-4-methylbenzamide?
The IUPAC name of N-[2-[[N'-[2-(cyclopropanecarbonylamino)ethyl]-N-ethylcarbamimidoyl]amino]ethyl]-3-fluoro-4-methylbenzamide (CID 111927802) is N-[2-[[N'-[2-(cyclopropanecarbonylamino)ethyl]-N-ethylcarbamimidoyl]amino]ethyl]-3-fluoro-4-methylbenzamide.
What is the SMILES notation for N-[2-[[N'-[2-(cyclopropanecarbonylamino)ethyl]-N-ethylcarbamimidoyl]amino]ethyl]-3-fluoro-4-methylbenzamide?
The canonical SMILES for N-[2-[[N'-[2-(cyclopropanecarbonylamino)ethyl]-N-ethylcarbamimidoyl]amino]ethyl]-3-fluoro-4-methylbenzamide is CCN/C(=N\CCNC(=O)C1CC1)NCCNC(=O)c1ccc(C)c(F)c1.
What is the InChIKey of N-[2-[[N'-[2-(cyclopropanecarbonylamino)ethyl]-N-ethylcarbamimidoyl]amino]ethyl]-3-fluoro-4-methylbenzamide?
The InChIKey is AAUOKQFMINZUDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28FN5O2/c1-3-21-19(24-10-8-22-17(26)14-6-7-14)25-11-9-23-18(27)15-5-4-13(2)16(20)12-15/h4-5,12,14H,3,6-11H2,1-2H3,(H,22,26)(H,23,27)(H2,21,24,25).
What are the key properties of N-[2-[[N'-[2-(cyclopropanecarbonylamino)ethyl]-N-ethylcarbamimidoyl]amino]ethyl]-3-fluoro-4-methylbenzamide?
N-[2-[[N'-[2-(cyclopropanecarbonylamino)ethyl]-N-ethylcarbamimidoyl]amino]ethyl]-3-fluoro-4-methylbenzamide has a molecular weight of 377.46 g/mol, XLogP of 0.95, 9 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[N'-[2-(cyclopropanecarbonylamino)ethyl]-N-ethylcarbamimidoyl]amino]ethyl]-3-fluoro-4-methylbenzamide is sourced from PubChem (CID 111927802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).