N-(3-fluorophenyl)-2-[[N'-methyl-N-(1-propan-2-ylpiperidin-4-yl)carbamimidoyl]amino]acetamide;hydroiodide

C18H29FIN5O — CID 111319163

IUPACN-(3-fluorophenyl)-2-[[N'-methyl-N-(1-propan-2-ylpiperidin-4-yl)carbamimidoyl]amino]acetamide;hydroiodide
SMILESC/N=C(\NCC(=O)Nc1cccc(F)c1)NC1CCN(C(C)C)CC1.I
InChIInChI=1S/C18H28FN5O.HI/c1-13(2)24-9-7-15(8-10-24)23-18(20-3)21-12-17(25)22-16-6-4-5-14(19)11-16;/h4-6,11,13,15H,7-10,12H2,1-3H3,(H,22,25)(H2,20,21,23);1H
InChIKeyOMDSMJVGAIVAQC-UHFFFAOYSA-N
MW477.37 g/mol
LogP2.42
Rot. Bonds5

About N-(3-fluorophenyl)-2-[[N'-methyl-N-(1-propan-2-ylpiperidin-4-yl)carbamimidoyl]amino]acetamide;hydroiodide

N-(3-fluorophenyl)-2-[[N'-methyl-N-(1-propan-2-ylpiperidin-4-yl)carbamimidoyl]amino]acetamide;hydroiodide (PubChem CID 111319163) has the molecular formula C18H29FIN5O and a molecular weight of 477.37 g/mol. Its IUPAC name is N-(3-fluorophenyl)-2-[[N'-methyl-N-(1-propan-2-ylpiperidin-4-yl)carbamimidoyl]amino]acetamide;hydroiodide.

Molecular Properties

Compound NameN-(3-fluorophenyl)-2-[[N'-methyl-N-(1-propan-2-ylpiperidin-4-yl)carbamimidoyl]amino]acetamide;hydroiodide
PubChem CID111319163
Molecular FormulaC18H29FIN5O
Molecular Weight477.37 g/mol
Exact Mass477.14
IUPAC NameN-(3-fluorophenyl)-2-[[N'-methyl-N-(1-propan-2-ylpiperidin-4-yl)carbamimidoyl]amino]acetamide;hydroiodide
SMILESC/N=C(\NCC(=O)Nc1cccc(F)c1)NC1CCN(C(C)C)CC1.I
InChIInChI=1S/C18H28FN5O.HI/c1-13(2)24-9-7-15(8-10-24)23-18(20-3)21-12-17(25)22-16-6-4-5-14(19)11-16;/h4-6,11,13,15H,7-10,12H2,1-3H3,(H,22,25)(H2,20,21,23);1H
InChIKeyOMDSMJVGAIVAQC-UHFFFAOYSA-N
XLogP2.42
TPSA68.76 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.37
LogP ≤ 52.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[[N'-methyl-N-(1-propan-2-ylpiperidin-4-yl)carbamimidoyl]amino]-N-phenylacetamide
CID 111316874
2-[[ethylamino-[(1-propan-2-ylpiperidin-4-yl)amino]methylidene]amino]-N-(3-fluorophenyl)acetamide;hydroiodide
CID 111317349
N-(3-fluorophenyl)-2-[[N'-methyl-N-(1-phenylpyrrolidin-3-yl)carbamimidoyl]amino]acetamide;hydroiodide
CID 111909338
2-[[N'-methyl-N-(1-propan-2-ylpiperidin-4-yl)carbamimidoyl]amino]-N-(2,3,4-trifluorophenyl)acetamide
CID 111316484
3-methyl-N-[3-[[[N'-methyl-N-(1-propan-2-ylpiperidin-4-yl)carbamimidoyl]amino]methyl]phenyl]butanamide
CID 111317198
N-(3-fluorophenyl)-2-[[N'-methyl-N-(3-methylbutyl)carbamimidoyl]amino]acetamide;hydroiodide
CID 110977956
2-[[N'-methyl-N-(1-propan-2-ylpiperidin-4-yl)carbamimidoyl]amino]-N-(2-phenylethyl)acetamide;hydroiodide
CID 111317815
2-[[N-[1-(5-chloro-2-methoxyphenyl)pyrrolidin-3-yl]-N'-methylcarbamimidoyl]amino]-N-(3-fluorophenyl)acetamide
CID 111917061
2-[(N-cyclopropyl-N'-methylcarbamimidoyl)amino]-N-phenylacetamide
CID 110934385
2-[(N-tert-butyl-N'-methylcarbamimidoyl)amino]-N-(3-fluorophenyl)acetamide;hydroiodide
CID 110965527
N-(furan-2-ylmethyl)-2-[[N'-methyl-N-(1-propan-2-ylpiperidin-4-yl)carbamimidoyl]amino]acetamide
CID 111317966
N-(3-fluorophenyl)-2-[[N'-methyl-N-(1-phenylethyl)carbamimidoyl]amino]acetamide
CID 110948718

Frequently Asked Questions

What is the IUPAC name of N-(3-fluorophenyl)-2-[[N'-methyl-N-(1-propan-2-ylpiperidin-4-yl)carbamimidoyl]amino]acetamide;hydroiodide?
The IUPAC name of N-(3-fluorophenyl)-2-[[N'-methyl-N-(1-propan-2-ylpiperidin-4-yl)carbamimidoyl]amino]acetamide;hydroiodide (CID 111319163) is N-(3-fluorophenyl)-2-[[N'-methyl-N-(1-propan-2-ylpiperidin-4-yl)carbamimidoyl]amino]acetamide;hydroiodide.
What is the SMILES notation for N-(3-fluorophenyl)-2-[[N'-methyl-N-(1-propan-2-ylpiperidin-4-yl)carbamimidoyl]amino]acetamide;hydroiodide?
The canonical SMILES for N-(3-fluorophenyl)-2-[[N'-methyl-N-(1-propan-2-ylpiperidin-4-yl)carbamimidoyl]amino]acetamide;hydroiodide is C/N=C(\NCC(=O)Nc1cccc(F)c1)NC1CCN(C(C)C)CC1.I.
What is the InChIKey of N-(3-fluorophenyl)-2-[[N'-methyl-N-(1-propan-2-ylpiperidin-4-yl)carbamimidoyl]amino]acetamide;hydroiodide?
The InChIKey is OMDSMJVGAIVAQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28FN5O.HI/c1-13(2)24-9-7-15(8-10-24)23-18(20-3)21-12-17(25)22-16-6-4-5-14(19)11-16;/h4-6,11,13,15H,7-10,12H2,1-3H3,(H,22,25)(H2,20,21,23);1H.
What are the key properties of N-(3-fluorophenyl)-2-[[N'-methyl-N-(1-propan-2-ylpiperidin-4-yl)carbamimidoyl]amino]acetamide;hydroiodide?
N-(3-fluorophenyl)-2-[[N'-methyl-N-(1-propan-2-ylpiperidin-4-yl)carbamimidoyl]amino]acetamide;hydroiodide has a molecular weight of 477.37 g/mol, XLogP of 2.42, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-fluorophenyl)-2-[[N'-methyl-N-(1-propan-2-ylpiperidin-4-yl)carbamimidoyl]amino]acetamide;hydroiodide is sourced from PubChem (CID 111319163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).