2-[[N'-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-N-(oxan-2-ylmethyl)carbamimidoyl]amino]-N,N-dimethylacetamide

C19H27ClF2N4O3 — CID 110033435

IUPAC2-[[N'-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-N-(oxan-2-ylmethyl)carbamimidoyl]amino]-N,N-dimethylacetamide
SMILESCN(C)C(=O)CN/C(=N\Cc1cc(Cl)ccc1OC(F)F)NCC1CCCCO1
InChIInChI=1S/C19H27ClF2N4O3/c1-26(2)17(27)12-25-19(24-11-15-5-3-4-8-28-15)23-10-13-9-14(20)6-7-16(13)29-18(21)22/h6-7,9,15,18H,3-5,8,10-12H2,1-2H3,(H2,23,24,25)
InChIKeyJRFDNCIDIHFQQX-UHFFFAOYSA-N
MW432.90 g/mol
LogP2.63
Rot. Bonds8

About 2-[[N'-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-N-(oxan-2-ylmethyl)carbamimidoyl]amino]-N,N-dimethylacetamide

2-[[N'-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-N-(oxan-2-ylmethyl)carbamimidoyl]amino]-N,N-dimethylacetamide (PubChem CID 110033435) has the molecular formula C19H27ClF2N4O3 and a molecular weight of 432.90 g/mol. Its IUPAC name is 2-[[N'-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-N-(oxan-2-ylmethyl)carbamimidoyl]amino]-N,N-dimethylacetamide.

Molecular Properties

Compound Name2-[[N'-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-N-(oxan-2-ylmethyl)carbamimidoyl]amino]-N,N-dimethylacetamide
PubChem CID110033435
Molecular FormulaC19H27ClF2N4O3
Molecular Weight432.90 g/mol
Exact Mass432.17
IUPAC Name2-[[N'-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-N-(oxan-2-ylmethyl)carbamimidoyl]amino]-N,N-dimethylacetamide
SMILESCN(C)C(=O)CN/C(=N\Cc1cc(Cl)ccc1OC(F)F)NCC1CCCCO1
InChIInChI=1S/C19H27ClF2N4O3/c1-26(2)17(27)12-25-19(24-11-15-5-3-4-8-28-15)23-10-13-9-14(20)6-7-16(13)29-18(21)22/h6-7,9,15,18H,3-5,8,10-12H2,1-2H3,(H2,23,24,25)
InChIKeyJRFDNCIDIHFQQX-UHFFFAOYSA-N
XLogP2.63
TPSA75.19 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.90
LogP ≤ 52.63
H-Bond Donors ≤ 52
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

2-[[N'-[(2,4-dichlorophenyl)methyl]-N-(oxan-2-ylmethyl)carbamimidoyl]amino]-N,N-dimethylacetamide
CID 111903595
2-[[N'-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-N-propylcarbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide
CID 111983980
2-[[N'-[(3-chloro-4-methoxyphenyl)methyl]-N-(oxan-2-ylmethyl)carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide
CID 110048115
2-[[N'-[(2-methoxyphenyl)methyl]-N-(oxan-2-ylmethyl)carbamimidoyl]amino]-N,N-dimethylacetamide
CID 111906795
2-[[N'-[(2,4-dimethoxyphenyl)methyl]-N-(oxan-2-ylmethyl)carbamimidoyl]amino]-N,N-dimethylacetamide
CID 110033379
2-[[N'-[(2-methoxy-4-methylphenyl)methyl]-N-(oxan-2-ylmethyl)carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide
CID 110046468
2-[[N'-[(2,4-dimethylphenyl)methyl]-N-(oxolan-2-ylmethyl)carbamimidoyl]amino]-N,N-dimethylacetamide
CID 111654618
2-[[N'-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-N-(oxan-2-ylmethyl)carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide
CID 110035378
2-[[N'-[(2-ethoxyphenyl)methyl]-N-(oxolan-2-ylmethyl)carbamimidoyl]amino]-N,N-dimethylacetamide
CID 111654528
N,N-dimethyl-2-[[N-(oxan-2-ylmethyl)-N'-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]carbamimidoyl]amino]acetamide
CID 111907935
2-[[N'-[[2-(difluoromethoxy)phenyl]methyl]-N-[(1-ethylpyrrolidin-2-yl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide
CID 111842624
2-[[N'-[(3-ethyl-1-methylpyrazol-4-yl)methyl]-N-(oxan-2-ylmethyl)carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide
CID 110036630

Frequently Asked Questions

What is the IUPAC name of 2-[[N'-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-N-(oxan-2-ylmethyl)carbamimidoyl]amino]-N,N-dimethylacetamide?
The IUPAC name of 2-[[N'-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-N-(oxan-2-ylmethyl)carbamimidoyl]amino]-N,N-dimethylacetamide (CID 110033435) is 2-[[N'-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-N-(oxan-2-ylmethyl)carbamimidoyl]amino]-N,N-dimethylacetamide.
What is the SMILES notation for 2-[[N'-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-N-(oxan-2-ylmethyl)carbamimidoyl]amino]-N,N-dimethylacetamide?
The canonical SMILES for 2-[[N'-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-N-(oxan-2-ylmethyl)carbamimidoyl]amino]-N,N-dimethylacetamide is CN(C)C(=O)CN/C(=N\Cc1cc(Cl)ccc1OC(F)F)NCC1CCCCO1.
What is the InChIKey of 2-[[N'-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-N-(oxan-2-ylmethyl)carbamimidoyl]amino]-N,N-dimethylacetamide?
The InChIKey is JRFDNCIDIHFQQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27ClF2N4O3/c1-26(2)17(27)12-25-19(24-11-15-5-3-4-8-28-15)23-10-13-9-14(20)6-7-16(13)29-18(21)22/h6-7,9,15,18H,3-5,8,10-12H2,1-2H3,(H2,23,24,25).
What are the key properties of 2-[[N'-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-N-(oxan-2-ylmethyl)carbamimidoyl]amino]-N,N-dimethylacetamide?
2-[[N'-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-N-(oxan-2-ylmethyl)carbamimidoyl]amino]-N,N-dimethylacetamide has a molecular weight of 432.90 g/mol, XLogP of 2.63, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[N'-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-N-(oxan-2-ylmethyl)carbamimidoyl]amino]-N,N-dimethylacetamide is sourced from PubChem (CID 110033435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).