2-[[N-butan-2-yl-N'-[(3-chloro-4-methoxyphenyl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide

C17H27ClN4O2 — CID 110048156

IUPAC2-[[N-butan-2-yl-N'-[(3-chloro-4-methoxyphenyl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide
SMILESCCC(C)N/C(=N/Cc1ccc(OC)c(Cl)c1)NCC(=O)N(C)C
InChIInChI=1S/C17H27ClN4O2/c1-6-12(2)21-17(20-11-16(23)22(3)4)19-10-13-7-8-15(24-5)14(18)9-13/h7-9,12H,6,10-11H2,1-5H3,(H2,19,20,21)
InChIKeyFTIGEDXSEIGDQD-UHFFFAOYSA-N
MW354.88 g/mol
LogP2.27
Rot. Bonds7

About 2-[[N-butan-2-yl-N'-[(3-chloro-4-methoxyphenyl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide

2-[[N-butan-2-yl-N'-[(3-chloro-4-methoxyphenyl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide (PubChem CID 110048156) has the molecular formula C17H27ClN4O2 and a molecular weight of 354.88 g/mol. Its IUPAC name is 2-[[N-butan-2-yl-N'-[(3-chloro-4-methoxyphenyl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide.

Molecular Properties

Compound Name2-[[N-butan-2-yl-N'-[(3-chloro-4-methoxyphenyl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide
PubChem CID110048156
Molecular FormulaC17H27ClN4O2
Molecular Weight354.88 g/mol
Exact Mass354.18
IUPAC Name2-[[N-butan-2-yl-N'-[(3-chloro-4-methoxyphenyl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide
SMILESCCC(C)N/C(=N/Cc1ccc(OC)c(Cl)c1)NCC(=O)N(C)C
InChIInChI=1S/C17H27ClN4O2/c1-6-12(2)21-17(20-11-16(23)22(3)4)19-10-13-7-8-15(24-5)14(18)9-13/h7-9,12H,6,10-11H2,1-5H3,(H2,19,20,21)
InChIKeyFTIGEDXSEIGDQD-UHFFFAOYSA-N
XLogP2.27
TPSA65.96 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.88
LogP ≤ 52.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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'-[(3-chloro-4-methoxyphenyl)methyl]-N-(2-methylpropyl)carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide
CID 110048111
2-[[N-butan-2-yl-N'-[(4-methylphenyl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide
CID 111545389
2-[[N-butan-2-yl-N'-[(3-methylphenyl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide
CID 111545029
2-[[N'-[(3-chloro-4-methoxyphenyl)methyl]-N-(2-morpholin-4-ylethyl)carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide
CID 110048119
2-[[N-butan-2-yl-N'-[[2-(difluoromethoxy)-5-methoxyphenyl]methyl]carbamimidoyl]amino]-N,N-dimethylacetamide
CID 110045993
2-[[N'-[(3-chloro-4-methoxyphenyl)methyl]-N-(oxolan-3-ylmethyl)carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide
CID 110048159
2-[[N-butan-2-yl-N'-[[4-methyl-2-[(2-methylpropan-2-yl)oxy]phenyl]methyl]carbamimidoyl]amino]-N,N-dimethylacetamide
CID 110033431
2-[[N'-[(3-chloro-4-methoxyphenyl)methyl]-N-(oxan-2-ylmethyl)carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide
CID 110048115
2-[[N-ethyl-N'-[(4-methoxy-3-methylphenyl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide
CID 111365618
2-[[N-[1-(2,5-dimethoxyphenyl)ethyl]-N'-[(4-methoxyphenyl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide
CID 110038306
2-[[N-butyl-N'-[(3,4-dimethoxyphenyl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide
CID 111200525
2-[[N-butan-2-yl-N'-[(2,5-difluorophenyl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide
CID 111545078

Frequently Asked Questions

What is the IUPAC name of 2-[[N-butan-2-yl-N'-[(3-chloro-4-methoxyphenyl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide?
The IUPAC name of 2-[[N-butan-2-yl-N'-[(3-chloro-4-methoxyphenyl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide (CID 110048156) is 2-[[N-butan-2-yl-N'-[(3-chloro-4-methoxyphenyl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide.
What is the SMILES notation for 2-[[N-butan-2-yl-N'-[(3-chloro-4-methoxyphenyl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide?
The canonical SMILES for 2-[[N-butan-2-yl-N'-[(3-chloro-4-methoxyphenyl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide is CCC(C)N/C(=N/Cc1ccc(OC)c(Cl)c1)NCC(=O)N(C)C.
What is the InChIKey of 2-[[N-butan-2-yl-N'-[(3-chloro-4-methoxyphenyl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide?
The InChIKey is FTIGEDXSEIGDQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27ClN4O2/c1-6-12(2)21-17(20-11-16(23)22(3)4)19-10-13-7-8-15(24-5)14(18)9-13/h7-9,12H,6,10-11H2,1-5H3,(H2,19,20,21).
What are the key properties of 2-[[N-butan-2-yl-N'-[(3-chloro-4-methoxyphenyl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide?
2-[[N-butan-2-yl-N'-[(3-chloro-4-methoxyphenyl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide has a molecular weight of 354.88 g/mol, XLogP of 2.27, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[N-butan-2-yl-N'-[(3-chloro-4-methoxyphenyl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide is sourced from PubChem (CID 110048156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).