N,N-dimethyl-2-[[N-methyl-N-pent-4-enyl-N'-[[3-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]acetamide

C19H27F3N4O — CID 110043843

IUPACN,N-dimethyl-2-[[N-methyl-N-pent-4-enyl-N'-[[3-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]acetamide
SMILESC=CCCCN(C)/C(=N\Cc1cccc(C(F)(F)F)c1)NCC(=O)N(C)C
InChIInChI=1S/C19H27F3N4O/c1-5-6-7-11-26(4)18(24-14-17(27)25(2)3)23-13-15-9-8-10-16(12-15)19(20,21)22/h5,8-10,12H,1,6-7,11,13-14H2,2-4H3,(H,23,24)
InChIKeyOVQLHBCVWWJCQH-UHFFFAOYSA-N
MW384.45 g/mol
LogP3.14
Rot. Bonds8

About N,N-dimethyl-2-[[N-methyl-N-pent-4-enyl-N'-[[3-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]acetamide

N,N-dimethyl-2-[[N-methyl-N-pent-4-enyl-N'-[[3-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]acetamide (PubChem CID 110043843) has the molecular formula C19H27F3N4O and a molecular weight of 384.45 g/mol. Its IUPAC name is N,N-dimethyl-2-[[N-methyl-N-pent-4-enyl-N'-[[3-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]acetamide.

Molecular Properties

Compound NameN,N-dimethyl-2-[[N-methyl-N-pent-4-enyl-N'-[[3-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]acetamide
PubChem CID110043843
Molecular FormulaC19H27F3N4O
Molecular Weight384.45 g/mol
Exact Mass384.21
IUPAC NameN,N-dimethyl-2-[[N-methyl-N-pent-4-enyl-N'-[[3-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]acetamide
SMILESC=CCCCN(C)/C(=N\Cc1cccc(C(F)(F)F)c1)NCC(=O)N(C)C
InChIInChI=1S/C19H27F3N4O/c1-5-6-7-11-26(4)18(24-14-17(27)25(2)3)23-13-15-9-8-10-16(12-15)19(20,21)22/h5,8-10,12H,1,6-7,11,13-14H2,2-4H3,(H,23,24)
InChIKeyOVQLHBCVWWJCQH-UHFFFAOYSA-N
XLogP3.14
TPSA47.94 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.45
LogP ≤ 53.14
H-Bond Donors ≤ 51
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'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

N,N-dimethyl-2-[[N-methyl-N-(2-methylprop-2-enyl)-N'-[[3-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]acetamide
CID 110049796
N,N-dimethyl-2-[[N-methyl-N-[2-(1,3-thiazol-2-yl)ethyl]-N'-[[3-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]acetamide
CID 110049064
2-[[N-(furan-2-ylmethyl)-N-methyl-N'-[[3-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]-N,N-dimethylacetamide
CID 110037865
2-[[N'-[(4-methoxyphenyl)methyl]-N-methyl-N-pent-4-enylcarbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide
CID 110043864
2-[[N-ethyl-N'-[[3-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]-N,N-dimethylacetamide
CID 111268519
N,N-dimethyl-2-[[N-(3-phenylpropyl)-N'-[[3-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]acetamide
CID 111860822
2-[(N'-benzyl-N-butyl-N-methylcarbamimidoyl)amino]-N,N-dimethylacetamide
CID 111159495
N-tert-butyl-3-[[[ethylamino-[methyl(pent-4-enyl)amino]methylidene]amino]methyl]benzamide
CID 109498150
3-ethyl-1-methyl-2-[[3-(methylsulfamoylmethyl)phenyl]methyl]-1-pent-4-enylguanidine;hydroiodide
CID 109496509
N,N-dimethyl-2-[[N-(3-methylbutyl)-N'-[[3-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]acetamide;hydroiodide
CID 111494859
N,N-diethyl-2-[[N-ethyl-N'-[[3-(trifluoromethyl)phenyl]methyl]carbamimidoyl]-methylamino]acetamide;hydroiodide
CID 111010000
2-[[N-[2-(furan-2-yl)ethyl]-N'-[[3-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]-N,N-dimethylacetamide
CID 111862361

Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-2-[[N-methyl-N-pent-4-enyl-N'-[[3-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]acetamide?
The IUPAC name of N,N-dimethyl-2-[[N-methyl-N-pent-4-enyl-N'-[[3-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]acetamide (CID 110043843) is N,N-dimethyl-2-[[N-methyl-N-pent-4-enyl-N'-[[3-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]acetamide.
What is the SMILES notation for N,N-dimethyl-2-[[N-methyl-N-pent-4-enyl-N'-[[3-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]acetamide?
The canonical SMILES for N,N-dimethyl-2-[[N-methyl-N-pent-4-enyl-N'-[[3-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]acetamide is C=CCCCN(C)/C(=N\Cc1cccc(C(F)(F)F)c1)NCC(=O)N(C)C.
What is the InChIKey of N,N-dimethyl-2-[[N-methyl-N-pent-4-enyl-N'-[[3-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]acetamide?
The InChIKey is OVQLHBCVWWJCQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27F3N4O/c1-5-6-7-11-26(4)18(24-14-17(27)25(2)3)23-13-15-9-8-10-16(12-15)19(20,21)22/h5,8-10,12H,1,6-7,11,13-14H2,2-4H3,(H,23,24).
What are the key properties of N,N-dimethyl-2-[[N-methyl-N-pent-4-enyl-N'-[[3-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]acetamide?
N,N-dimethyl-2-[[N-methyl-N-pent-4-enyl-N'-[[3-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]acetamide has a molecular weight of 384.45 g/mol, XLogP of 3.14, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-2-[[N-methyl-N-pent-4-enyl-N'-[[3-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]acetamide is sourced from PubChem (CID 110043843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).