3-fluoro-4-methyl-N-[2-[[N'-methyl-N-(1-propan-2-ylpiperidin-4-yl)carbamimidoyl]amino]ethyl]benzamide

C20H32FN5O — CID 111317130

IUPAC3-fluoro-4-methyl-N-[2-[[N'-methyl-N-(1-propan-2-ylpiperidin-4-yl)carbamimidoyl]amino]ethyl]benzamide
SMILESC/N=C(\NCCNC(=O)c1ccc(C)c(F)c1)NC1CCN(C(C)C)CC1
InChIInChI=1S/C20H32FN5O/c1-14(2)26-11-7-17(8-12-26)25-20(22-4)24-10-9-23-19(27)16-6-5-15(3)18(21)13-16/h5-6,13-14,17H,7-12H2,1-4H3,(H,23,27)(H2,22,24,25)
InChIKeyVWWFLTJOFJUAOF-UHFFFAOYSA-N
MW377.51 g/mol
LogP1.90
Rot. Bonds6

About 3-fluoro-4-methyl-N-[2-[[N'-methyl-N-(1-propan-2-ylpiperidin-4-yl)carbamimidoyl]amino]ethyl]benzamide

3-fluoro-4-methyl-N-[2-[[N'-methyl-N-(1-propan-2-ylpiperidin-4-yl)carbamimidoyl]amino]ethyl]benzamide (PubChem CID 111317130) has the molecular formula C20H32FN5O and a molecular weight of 377.51 g/mol. Its IUPAC name is 3-fluoro-4-methyl-N-[2-[[N'-methyl-N-(1-propan-2-ylpiperidin-4-yl)carbamimidoyl]amino]ethyl]benzamide.

Molecular Properties

Compound Name3-fluoro-4-methyl-N-[2-[[N'-methyl-N-(1-propan-2-ylpiperidin-4-yl)carbamimidoyl]amino]ethyl]benzamide
PubChem CID111317130
Molecular FormulaC20H32FN5O
Molecular Weight377.51 g/mol
Exact Mass377.26
IUPAC Name3-fluoro-4-methyl-N-[2-[[N'-methyl-N-(1-propan-2-ylpiperidin-4-yl)carbamimidoyl]amino]ethyl]benzamide
SMILESC/N=C(\NCCNC(=O)c1ccc(C)c(F)c1)NC1CCN(C(C)C)CC1
InChIInChI=1S/C20H32FN5O/c1-14(2)26-11-7-17(8-12-26)25-20(22-4)24-10-9-23-19(27)16-6-5-15(3)18(21)13-16/h5-6,13-14,17H,7-12H2,1-4H3,(H,23,27)(H2,22,24,25)
InChIKeyVWWFLTJOFJUAOF-UHFFFAOYSA-N
XLogP1.90
TPSA68.76 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.51
LogP ≤ 51.90
H-Bond Donors ≤ 53
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

3-fluoro-4-methyl-N-[2-[[N'-methyl-N-(3-methylbutyl)carbamimidoyl]amino]ethyl]benzamide
CID 110979349
N-[2-[(N,N'-dimethylcarbamimidoyl)amino]ethyl]-3-fluoro-4-methylbenzamide
CID 110914733
N-[2-[[N'-methyl-N-(1-propan-2-ylpiperidin-4-yl)carbamimidoyl]amino]ethyl]furan-2-carboxamide;hydroiodide
CID 111316939
N-[2-(cyclopropylcarbamoylamino)ethyl]-3-fluoro-4-methylbenzamide
CID 36508254
N-[2-(cyclopropylamino)ethyl]-3-fluoro-4-methylbenzamide
CID 62664386
1-[2-(2,5-difluorophenyl)ethyl]-2-methyl-3-(1-propan-2-ylpiperidin-4-yl)guanidine;hydroiodide
CID 111965692
N-methyl-4-[[[N'-methyl-N-(1-propan-2-ylpiperidin-4-yl)carbamimidoyl]amino]methyl]benzamide;hydroiodide
CID 111316247
2-methyl-1-[2-[(4-methylphenyl)sulfonylamino]ethyl]-3-(1-propan-2-ylpiperidin-4-yl)guanidine
CID 111316748
2-[[N'-methyl-N-(1-propan-2-ylpiperidin-4-yl)carbamimidoyl]amino]-N-(2,3,4-trifluorophenyl)acetamide
CID 111316484
N-[2-[[N-[3-[di(propan-2-yl)amino]propyl]-N'-methylcarbamimidoyl]amino]ethyl]-3-fluoro-4-methylbenzamide
CID 111692520
3-fluoro-4-methyl-N-[2-[[N'-methyl-N-(oxolan-2-ylmethyl)carbamimidoyl]amino]ethyl]benzamide;hydroiodide
CID 111138526
1-[2-(2,6-dimethylphenoxy)ethyl]-2-methyl-3-(1-propan-2-ylpiperidin-4-yl)guanidine
CID 111317094

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-4-methyl-N-[2-[[N'-methyl-N-(1-propan-2-ylpiperidin-4-yl)carbamimidoyl]amino]ethyl]benzamide?
The IUPAC name of 3-fluoro-4-methyl-N-[2-[[N'-methyl-N-(1-propan-2-ylpiperidin-4-yl)carbamimidoyl]amino]ethyl]benzamide (CID 111317130) is 3-fluoro-4-methyl-N-[2-[[N'-methyl-N-(1-propan-2-ylpiperidin-4-yl)carbamimidoyl]amino]ethyl]benzamide.
What is the SMILES notation for 3-fluoro-4-methyl-N-[2-[[N'-methyl-N-(1-propan-2-ylpiperidin-4-yl)carbamimidoyl]amino]ethyl]benzamide?
The canonical SMILES for 3-fluoro-4-methyl-N-[2-[[N'-methyl-N-(1-propan-2-ylpiperidin-4-yl)carbamimidoyl]amino]ethyl]benzamide is C/N=C(\NCCNC(=O)c1ccc(C)c(F)c1)NC1CCN(C(C)C)CC1.
What is the InChIKey of 3-fluoro-4-methyl-N-[2-[[N'-methyl-N-(1-propan-2-ylpiperidin-4-yl)carbamimidoyl]amino]ethyl]benzamide?
The InChIKey is VWWFLTJOFJUAOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H32FN5O/c1-14(2)26-11-7-17(8-12-26)25-20(22-4)24-10-9-23-19(27)16-6-5-15(3)18(21)13-16/h5-6,13-14,17H,7-12H2,1-4H3,(H,23,27)(H2,22,24,25).
What are the key properties of 3-fluoro-4-methyl-N-[2-[[N'-methyl-N-(1-propan-2-ylpiperidin-4-yl)carbamimidoyl]amino]ethyl]benzamide?
3-fluoro-4-methyl-N-[2-[[N'-methyl-N-(1-propan-2-ylpiperidin-4-yl)carbamimidoyl]amino]ethyl]benzamide has a molecular weight of 377.51 g/mol, XLogP of 1.90, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-4-methyl-N-[2-[[N'-methyl-N-(1-propan-2-ylpiperidin-4-yl)carbamimidoyl]amino]ethyl]benzamide is sourced from PubChem (CID 111317130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).