2-(3-fluorophenyl)-N-[2-[[N'-methyl-N-(5-methylhexan-2-yl)carbamimidoyl]amino]ethyl]acetamide

C19H31FN4O — CID 111203188

IUPAC2-(3-fluorophenyl)-N-[2-[[N'-methyl-N-(5-methylhexan-2-yl)carbamimidoyl]amino]ethyl]acetamide
SMILESC/N=C(/NCCNC(=O)Cc1cccc(F)c1)NC(C)CCC(C)C
InChIInChI=1S/C19H31FN4O/c1-14(2)8-9-15(3)24-19(21-4)23-11-10-22-18(25)13-16-6-5-7-17(20)12-16/h5-7,12,14-15H,8-11,13H2,1-4H3,(H,22,25)(H2,21,23,24)
InChIKeyHEANEWAGBYWXDC-UHFFFAOYSA-N
MW350.48 g/mol
LogP2.47
Rot. Bonds9

About 2-(3-fluorophenyl)-N-[2-[[N'-methyl-N-(5-methylhexan-2-yl)carbamimidoyl]amino]ethyl]acetamide

2-(3-fluorophenyl)-N-[2-[[N'-methyl-N-(5-methylhexan-2-yl)carbamimidoyl]amino]ethyl]acetamide (PubChem CID 111203188) has the molecular formula C19H31FN4O and a molecular weight of 350.48 g/mol. Its IUPAC name is 2-(3-fluorophenyl)-N-[2-[[N'-methyl-N-(5-methylhexan-2-yl)carbamimidoyl]amino]ethyl]acetamide.

Molecular Properties

Compound Name2-(3-fluorophenyl)-N-[2-[[N'-methyl-N-(5-methylhexan-2-yl)carbamimidoyl]amino]ethyl]acetamide
PubChem CID111203188
Molecular FormulaC19H31FN4O
Molecular Weight350.48 g/mol
Exact Mass350.25
IUPAC Name2-(3-fluorophenyl)-N-[2-[[N'-methyl-N-(5-methylhexan-2-yl)carbamimidoyl]amino]ethyl]acetamide
SMILESC/N=C(/NCCNC(=O)Cc1cccc(F)c1)NC(C)CCC(C)C
InChIInChI=1S/C19H31FN4O/c1-14(2)8-9-15(3)24-19(21-4)23-11-10-22-18(25)13-16-6-5-7-17(20)12-16/h5-7,12,14-15H,8-11,13H2,1-4H3,(H,22,25)(H2,21,23,24)
InChIKeyHEANEWAGBYWXDC-UHFFFAOYSA-N
XLogP2.47
TPSA65.52 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.48
LogP ≤ 52.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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

2-(3-fluorophenyl)-N-[2-[[N-(1-methoxypropan-2-yl)-N'-methylcarbamimidoyl]amino]ethyl]acetamide
CID 111234459
N-[2-[[N-ethyl-N'-(3-methylbutyl)carbamimidoyl]amino]ethyl]-2-(3-fluorophenyl)acetamide
CID 110978087
N-[2-[[N-[2-[di(propan-2-yl)amino]ethyl]-N'-methylcarbamimidoyl]amino]ethyl]-2-(3-fluorophenyl)acetamide;hydroiodide
CID 111246942
N-[2-[[N-(2-ethylbutyl)-N'-methylcarbamimidoyl]amino]ethyl]-2-(3-fluorophenyl)acetamide
CID 111890641
N-methyl-3-[2-[[N'-methyl-N-(5-methylhexan-2-yl)carbamimidoyl]amino]ethyl]benzamide
CID 111773376
2-(4-fluorophenyl)-N-[2-[[N'-methyl-N-(3-methylbutyl)carbamimidoyl]amino]ethyl]acetamide;hydroiodide
CID 110978082
N-[2-[[N-(3-butoxypropyl)-N'-methylcarbamimidoyl]amino]ethyl]-2-(3-fluorophenyl)acetamide
CID 111238757
N-[2-[[N-[(1-ethylcyclobutyl)methyl]-N'-methylcarbamimidoyl]amino]ethyl]-2-(3-fluorophenyl)acetamide
CID 109469696
N-[2-[[ethylamino-(propan-2-ylamino)methylidene]amino]ethyl]-2-(3-fluorophenyl)acetamide
CID 111125636
3-[[N-[2-(3-fluorophenyl)ethyl]-N'-methylcarbamimidoyl]amino]-N-propan-2-ylpropanamide
CID 111394779
2-(3-fluorophenyl)-N-[(2S)-pentan-2-yl]acetamide
CID 92647594
N-[2-[[ethylamino-(1-methoxypropan-2-ylamino)methylidene]amino]ethyl]-2-(3-fluorophenyl)acetamide;hydroiodide
CID 111237798

Frequently Asked Questions

What is the IUPAC name of 2-(3-fluorophenyl)-N-[2-[[N'-methyl-N-(5-methylhexan-2-yl)carbamimidoyl]amino]ethyl]acetamide?
The IUPAC name of 2-(3-fluorophenyl)-N-[2-[[N'-methyl-N-(5-methylhexan-2-yl)carbamimidoyl]amino]ethyl]acetamide (CID 111203188) is 2-(3-fluorophenyl)-N-[2-[[N'-methyl-N-(5-methylhexan-2-yl)carbamimidoyl]amino]ethyl]acetamide.
What is the SMILES notation for 2-(3-fluorophenyl)-N-[2-[[N'-methyl-N-(5-methylhexan-2-yl)carbamimidoyl]amino]ethyl]acetamide?
The canonical SMILES for 2-(3-fluorophenyl)-N-[2-[[N'-methyl-N-(5-methylhexan-2-yl)carbamimidoyl]amino]ethyl]acetamide is C/N=C(/NCCNC(=O)Cc1cccc(F)c1)NC(C)CCC(C)C.
What is the InChIKey of 2-(3-fluorophenyl)-N-[2-[[N'-methyl-N-(5-methylhexan-2-yl)carbamimidoyl]amino]ethyl]acetamide?
The InChIKey is HEANEWAGBYWXDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H31FN4O/c1-14(2)8-9-15(3)24-19(21-4)23-11-10-22-18(25)13-16-6-5-7-17(20)12-16/h5-7,12,14-15H,8-11,13H2,1-4H3,(H,22,25)(H2,21,23,24).
What are the key properties of 2-(3-fluorophenyl)-N-[2-[[N'-methyl-N-(5-methylhexan-2-yl)carbamimidoyl]amino]ethyl]acetamide?
2-(3-fluorophenyl)-N-[2-[[N'-methyl-N-(5-methylhexan-2-yl)carbamimidoyl]amino]ethyl]acetamide has a molecular weight of 350.48 g/mol, XLogP of 2.47, 9 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-fluorophenyl)-N-[2-[[N'-methyl-N-(5-methylhexan-2-yl)carbamimidoyl]amino]ethyl]acetamide is sourced from PubChem (CID 111203188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).