N,N-diethyl-2-[[N-ethyl-N'-[2-[1-(4-fluorophenyl)pyrazol-3-yl]ethyl]carbamimidoyl]-methylamino]acetamide

C21H31FN6O — CID 111510071

IUPACN,N-diethyl-2-[[N-ethyl-N'-[2-[1-(4-fluorophenyl)pyrazol-3-yl]ethyl]carbamimidoyl]-methylamino]acetamide
SMILESCCN/C(=N\CCc1ccn(-c2ccc(F)cc2)n1)N(C)CC(=O)N(CC)CC
InChIInChI=1S/C21H31FN6O/c1-5-23-21(26(4)16-20(29)27(6-2)7-3)24-14-12-18-13-15-28(25-18)19-10-8-17(22)9-11-19/h8-11,13,15H,5-7,12,14,16H2,1-4H3,(H,23,24)
InChIKeyHVSKTTIMXYMDJG-UHFFFAOYSA-N
MW402.52 g/mol
LogP2.32
Rot. Bonds9

About N,N-diethyl-2-[[N-ethyl-N'-[2-[1-(4-fluorophenyl)pyrazol-3-yl]ethyl]carbamimidoyl]-methylamino]acetamide

N,N-diethyl-2-[[N-ethyl-N'-[2-[1-(4-fluorophenyl)pyrazol-3-yl]ethyl]carbamimidoyl]-methylamino]acetamide (PubChem CID 111510071) has the molecular formula C21H31FN6O and a molecular weight of 402.52 g/mol. Its IUPAC name is N,N-diethyl-2-[[N-ethyl-N'-[2-[1-(4-fluorophenyl)pyrazol-3-yl]ethyl]carbamimidoyl]-methylamino]acetamide.

Molecular Properties

Compound NameN,N-diethyl-2-[[N-ethyl-N'-[2-[1-(4-fluorophenyl)pyrazol-3-yl]ethyl]carbamimidoyl]-methylamino]acetamide
PubChem CID111510071
Molecular FormulaC21H31FN6O
Molecular Weight402.52 g/mol
Exact Mass402.25
IUPAC NameN,N-diethyl-2-[[N-ethyl-N'-[2-[1-(4-fluorophenyl)pyrazol-3-yl]ethyl]carbamimidoyl]-methylamino]acetamide
SMILESCCN/C(=N\CCc1ccn(-c2ccc(F)cc2)n1)N(C)CC(=O)N(CC)CC
InChIInChI=1S/C21H31FN6O/c1-5-23-21(26(4)16-20(29)27(6-2)7-3)24-14-12-18-13-15-28(25-18)19-10-8-17(22)9-11-19/h8-11,13,15H,5-7,12,14,16H2,1-4H3,(H,23,24)
InChIKeyHVSKTTIMXYMDJG-UHFFFAOYSA-N
XLogP2.32
TPSA65.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.52
LogP ≤ 52.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

3-ethyl-2-[2-[1-(4-fluorophenyl)pyrazol-3-yl]ethyl]-1-methyl-1-pent-4-enylguanidine;hydroiodide
CID 109496223
1,3-diethyl-2-[2-[1-(4-fluorophenyl)pyrazol-3-yl]ethyl]guanidine
CID 86777915
1,1-diethyl-2-[2-[1-(4-fluorophenyl)pyrazol-3-yl]ethyl]guanidine;hydroiodide
CID 111821247
N,N-diethyl-2-[[N-ethyl-N'-(2-imidazo[1,2-a]pyridin-2-ylethyl)carbamimidoyl]-methylamino]acetamide
CID 111010087
1-ethyl-2-[2-[1-(4-fluorophenyl)pyrazol-3-yl]ethyl]-3-propan-2-ylguanidine
CID 111510388
N,N-diethyl-2-[[N-ethyl-N'-(2-imidazo[1,2-a]pyridin-2-ylethyl)carbamimidoyl]-methylamino]acetamide;hydroiodide
CID 111010086
N,N-diethyl-2-[[N-ethyl-N'-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]carbamimidoyl]-methylamino]acetamide
CID 111010197
N,N-diethyl-2-[[N-ethyl-N'-[2-[4-(trifluoromethyl)phenyl]ethyl]carbamimidoyl]-methylamino]acetamide
CID 111009757
1-ethyl-2-[2-[1-(4-fluorophenyl)pyrazol-3-yl]ethyl]-3-prop-2-enylguanidine;hydroiodide
CID 136924564
methyl 4-[2-[[[[2-(diethylamino)-2-oxoethyl]-methylamino]-(ethylamino)methylidene]amino]ethyl]benzoate
CID 111010273
N,N-diethyl-2-[[N-ethyl-N'-[2-(3-methylphenyl)ethyl]carbamimidoyl]-methylamino]acetamide
CID 111010137
N,N-diethyl-2-[[N-ethyl-N'-[(3-fluorophenyl)methyl]carbamimidoyl]-methylamino]acetamide
CID 111010475

Frequently Asked Questions

What is the IUPAC name of N,N-diethyl-2-[[N-ethyl-N'-[2-[1-(4-fluorophenyl)pyrazol-3-yl]ethyl]carbamimidoyl]-methylamino]acetamide?
The IUPAC name of N,N-diethyl-2-[[N-ethyl-N'-[2-[1-(4-fluorophenyl)pyrazol-3-yl]ethyl]carbamimidoyl]-methylamino]acetamide (CID 111510071) is N,N-diethyl-2-[[N-ethyl-N'-[2-[1-(4-fluorophenyl)pyrazol-3-yl]ethyl]carbamimidoyl]-methylamino]acetamide.
What is the SMILES notation for N,N-diethyl-2-[[N-ethyl-N'-[2-[1-(4-fluorophenyl)pyrazol-3-yl]ethyl]carbamimidoyl]-methylamino]acetamide?
The canonical SMILES for N,N-diethyl-2-[[N-ethyl-N'-[2-[1-(4-fluorophenyl)pyrazol-3-yl]ethyl]carbamimidoyl]-methylamino]acetamide is CCN/C(=N\CCc1ccn(-c2ccc(F)cc2)n1)N(C)CC(=O)N(CC)CC.
What is the InChIKey of N,N-diethyl-2-[[N-ethyl-N'-[2-[1-(4-fluorophenyl)pyrazol-3-yl]ethyl]carbamimidoyl]-methylamino]acetamide?
The InChIKey is HVSKTTIMXYMDJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31FN6O/c1-5-23-21(26(4)16-20(29)27(6-2)7-3)24-14-12-18-13-15-28(25-18)19-10-8-17(22)9-11-19/h8-11,13,15H,5-7,12,14,16H2,1-4H3,(H,23,24).
What are the key properties of N,N-diethyl-2-[[N-ethyl-N'-[2-[1-(4-fluorophenyl)pyrazol-3-yl]ethyl]carbamimidoyl]-methylamino]acetamide?
N,N-diethyl-2-[[N-ethyl-N'-[2-[1-(4-fluorophenyl)pyrazol-3-yl]ethyl]carbamimidoyl]-methylamino]acetamide has a molecular weight of 402.52 g/mol, XLogP of 2.32, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-diethyl-2-[[N-ethyl-N'-[2-[1-(4-fluorophenyl)pyrazol-3-yl]ethyl]carbamimidoyl]-methylamino]acetamide is sourced from PubChem (CID 111510071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).