N-butan-2-yl-3-[[N-ethyl-N'-[(3-fluorophenyl)methyl]carbamimidoyl]amino]propanamide

C17H27FN4O — CID 111876043

IUPACN-butan-2-yl-3-[[N-ethyl-N'-[(3-fluorophenyl)methyl]carbamimidoyl]amino]propanamide
SMILESCCN/C(=N\Cc1cccc(F)c1)NCCC(=O)NC(C)CC
InChIInChI=1S/C17H27FN4O/c1-4-13(3)22-16(23)9-10-20-17(19-5-2)21-12-14-7-6-8-15(18)11-14/h6-8,11,13H,4-5,9-10,12H2,1-3H3,(H,22,23)(H2,19,20,21)
InChIKeyOHFMKXSVVYYQTF-UHFFFAOYSA-N
MW322.43 g/mol
LogP2.19
Rot. Bonds8

About N-butan-2-yl-3-[[N-ethyl-N'-[(3-fluorophenyl)methyl]carbamimidoyl]amino]propanamide

N-butan-2-yl-3-[[N-ethyl-N'-[(3-fluorophenyl)methyl]carbamimidoyl]amino]propanamide (PubChem CID 111876043) has the molecular formula C17H27FN4O and a molecular weight of 322.43 g/mol. Its IUPAC name is N-butan-2-yl-3-[[N-ethyl-N'-[(3-fluorophenyl)methyl]carbamimidoyl]amino]propanamide.

Molecular Properties

Compound NameN-butan-2-yl-3-[[N-ethyl-N'-[(3-fluorophenyl)methyl]carbamimidoyl]amino]propanamide
PubChem CID111876043
Molecular FormulaC17H27FN4O
Molecular Weight322.43 g/mol
Exact Mass322.22
IUPAC NameN-butan-2-yl-3-[[N-ethyl-N'-[(3-fluorophenyl)methyl]carbamimidoyl]amino]propanamide
SMILESCCN/C(=N\Cc1cccc(F)c1)NCCC(=O)NC(C)CC
InChIInChI=1S/C17H27FN4O/c1-4-13(3)22-16(23)9-10-20-17(19-5-2)21-12-14-7-6-8-15(18)11-14/h6-8,11,13H,4-5,9-10,12H2,1-3H3,(H,22,23)(H2,19,20,21)
InChIKeyOHFMKXSVVYYQTF-UHFFFAOYSA-N
XLogP2.19
TPSA65.52 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.43
LogP ≤ 52.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

N-butan-2-yl-4-[[[ethylamino-[2-(3-fluorophenyl)ethylamino]methylidene]amino]methyl]benzamide;hydroiodide
CID 111395490
3-[[N-ethyl-N'-[(3-methoxyphenyl)methyl]carbamimidoyl]amino]-N-propan-2-ylpropanamide
CID 111250135
N-butan-2-yl-3-[[N'-[(2-chlorophenyl)methyl]-N-ethylcarbamimidoyl]amino]propanamide
CID 111174751
N-butan-2-yl-3-[[N-ethyl-N'-[(2-methylphenyl)methyl]carbamimidoyl]amino]propanamide;hydroiodide
CID 111359085
3-[[N-ethyl-N'-[(4-fluoro-3-methylphenyl)methyl]carbamimidoyl]amino]-N-propan-2-ylpropanamide
CID 111854174
N-butan-2-yl-3-[[N-ethyl-N'-[[2-(trifluoromethoxy)phenyl]methyl]carbamimidoyl]amino]propanamide
CID 111848081
1-ethyl-2-[(3-fluorophenyl)methyl]-3-(2-methoxyethyl)guanidine
CID 110942748
N-butan-2-yl-3-[[[ethylamino-[2-(2-fluorophenyl)ethylamino]methylidene]amino]methyl]benzamide
CID 111362035
N-butan-2-yl-3-[[N-ethyl-N'-(2-methylpropyl)carbamimidoyl]amino]propanamide
CID 111179527
1-(2-ethoxyethyl)-3-ethyl-2-[(3-fluorophenyl)methyl]guanidine
CID 111876017
3-[2-[[N'-[[3-(butan-2-ylcarbamoyl)phenyl]methyl]-N-ethylcarbamimidoyl]amino]ethyl]-N-methylbenzamide
CID 111631728
1-butan-2-yl-2-[(3-chlorophenyl)methyl]-3-ethylguanidine
CID 110944638

Frequently Asked Questions

What is the IUPAC name of N-butan-2-yl-3-[[N-ethyl-N'-[(3-fluorophenyl)methyl]carbamimidoyl]amino]propanamide?
The IUPAC name of N-butan-2-yl-3-[[N-ethyl-N'-[(3-fluorophenyl)methyl]carbamimidoyl]amino]propanamide (CID 111876043) is N-butan-2-yl-3-[[N-ethyl-N'-[(3-fluorophenyl)methyl]carbamimidoyl]amino]propanamide.
What is the SMILES notation for N-butan-2-yl-3-[[N-ethyl-N'-[(3-fluorophenyl)methyl]carbamimidoyl]amino]propanamide?
The canonical SMILES for N-butan-2-yl-3-[[N-ethyl-N'-[(3-fluorophenyl)methyl]carbamimidoyl]amino]propanamide is CCN/C(=N\Cc1cccc(F)c1)NCCC(=O)NC(C)CC.
What is the InChIKey of N-butan-2-yl-3-[[N-ethyl-N'-[(3-fluorophenyl)methyl]carbamimidoyl]amino]propanamide?
The InChIKey is OHFMKXSVVYYQTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27FN4O/c1-4-13(3)22-16(23)9-10-20-17(19-5-2)21-12-14-7-6-8-15(18)11-14/h6-8,11,13H,4-5,9-10,12H2,1-3H3,(H,22,23)(H2,19,20,21).
What are the key properties of N-butan-2-yl-3-[[N-ethyl-N'-[(3-fluorophenyl)methyl]carbamimidoyl]amino]propanamide?
N-butan-2-yl-3-[[N-ethyl-N'-[(3-fluorophenyl)methyl]carbamimidoyl]amino]propanamide has a molecular weight of 322.43 g/mol, XLogP of 2.19, 8 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-butan-2-yl-3-[[N-ethyl-N'-[(3-fluorophenyl)methyl]carbamimidoyl]amino]propanamide is sourced from PubChem (CID 111876043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).