2-[[[(4-chloro-1-methylpyrrol-2-yl)methyl-methylamino]-(2-phenylethylamino)methylidene]amino]-N,N-dimethylacetamide

C20H28ClN5O — CID 110046531

IUPAC2-[[[(4-chloro-1-methylpyrrol-2-yl)methyl-methylamino]-(2-phenylethylamino)methylidene]amino]-N,N-dimethylacetamide
SMILESCN(C)C(=O)C/N=C(/NCCc1ccccc1)N(C)Cc1cc(Cl)cn1C
InChIInChI=1S/C20H28ClN5O/c1-24(2)19(27)13-23-20(22-11-10-16-8-6-5-7-9-16)26(4)15-18-12-17(21)14-25(18)3/h5-9,12,14H,10-11,13,15H2,1-4H3,(H,22,23)
InChIKeyNCRNRRBREPYSKM-UHFFFAOYSA-N
MW389.93 g/mol
LogP2.39
Rot. Bonds7

About 2-[[[(4-chloro-1-methylpyrrol-2-yl)methyl-methylamino]-(2-phenylethylamino)methylidene]amino]-N,N-dimethylacetamide

2-[[[(4-chloro-1-methylpyrrol-2-yl)methyl-methylamino]-(2-phenylethylamino)methylidene]amino]-N,N-dimethylacetamide (PubChem CID 110046531) has the molecular formula C20H28ClN5O and a molecular weight of 389.93 g/mol. Its IUPAC name is 2-[[[(4-chloro-1-methylpyrrol-2-yl)methyl-methylamino]-(2-phenylethylamino)methylidene]amino]-N,N-dimethylacetamide.

Molecular Properties

Compound Name2-[[[(4-chloro-1-methylpyrrol-2-yl)methyl-methylamino]-(2-phenylethylamino)methylidene]amino]-N,N-dimethylacetamide
PubChem CID110046531
Molecular FormulaC20H28ClN5O
Molecular Weight389.93 g/mol
Exact Mass389.20
IUPAC Name2-[[[(4-chloro-1-methylpyrrol-2-yl)methyl-methylamino]-(2-phenylethylamino)methylidene]amino]-N,N-dimethylacetamide
SMILESCN(C)C(=O)C/N=C(/NCCc1ccccc1)N(C)Cc1cc(Cl)cn1C
InChIInChI=1S/C20H28ClN5O/c1-24(2)19(27)13-23-20(22-11-10-16-8-6-5-7-9-16)26(4)15-18-12-17(21)14-25(18)3/h5-9,12,14H,10-11,13,15H2,1-4H3,(H,22,23)
InChIKeyNCRNRRBREPYSKM-UHFFFAOYSA-N
XLogP2.39
TPSA52.87 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.93
LogP ≤ 52.39
H-Bond Donors ≤ 51
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-[[butylamino-[(3-chlorophenyl)methyl-methylamino]methylidene]amino]-N,N-dimethylacetamide
CID 111305243
2-[[[benzyl(methyl)amino]-[2-(furan-2-yl)ethylamino]methylidene]amino]-N,N-dimethylacetamide
CID 111546051
2-[[[(3-chlorophenyl)methyl-methylamino]-(ethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 111305994
2-[[[(3-fluorophenyl)methyl-methylamino]-[2-(4-methoxyphenyl)ethylamino]methylidene]amino]-N,N-dimethylacetamide
CID 111541834
2-[[[(3-chlorophenyl)methyl-methylamino]-(3-ethoxypropylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 111305624
2-[[N'-benzyl-N-[(4-bromo-1-methylpyrrol-2-yl)methyl]-N-methylcarbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide
CID 110047005
2-[[[(4-chlorophenyl)methyl-methylamino]-[2-(furan-2-yl)ethylamino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 110053495
2-[[[2-(2-chlorophenyl)ethylamino]-(2-phenylethylamino)methylidene]amino]-N,N-dimethylacetamide
CID 111751609
2-[[[benzyl(methyl)amino]-(3-ethoxypropylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 110951579
N,N-dimethyl-2-[[[methyl-[2-(1,3-thiazol-2-yl)propyl]amino]-(2-phenylethylamino)methylidene]amino]acetamide;hydroiodide
CID 110050141
2-[[[(3,4-dichlorophenyl)methyl-methylamino]-[2-(furan-2-yl)ethylamino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 110053525
2-[[N'-[(3-chlorophenyl)methyl]-N-(2-phenylethyl)carbamimidoyl]amino]-N,N-dimethylacetamide
CID 111540131

Frequently Asked Questions

What is the IUPAC name of 2-[[[(4-chloro-1-methylpyrrol-2-yl)methyl-methylamino]-(2-phenylethylamino)methylidene]amino]-N,N-dimethylacetamide?
The IUPAC name of 2-[[[(4-chloro-1-methylpyrrol-2-yl)methyl-methylamino]-(2-phenylethylamino)methylidene]amino]-N,N-dimethylacetamide (CID 110046531) is 2-[[[(4-chloro-1-methylpyrrol-2-yl)methyl-methylamino]-(2-phenylethylamino)methylidene]amino]-N,N-dimethylacetamide.
What is the SMILES notation for 2-[[[(4-chloro-1-methylpyrrol-2-yl)methyl-methylamino]-(2-phenylethylamino)methylidene]amino]-N,N-dimethylacetamide?
The canonical SMILES for 2-[[[(4-chloro-1-methylpyrrol-2-yl)methyl-methylamino]-(2-phenylethylamino)methylidene]amino]-N,N-dimethylacetamide is CN(C)C(=O)C/N=C(/NCCc1ccccc1)N(C)Cc1cc(Cl)cn1C.
What is the InChIKey of 2-[[[(4-chloro-1-methylpyrrol-2-yl)methyl-methylamino]-(2-phenylethylamino)methylidene]amino]-N,N-dimethylacetamide?
The InChIKey is NCRNRRBREPYSKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28ClN5O/c1-24(2)19(27)13-23-20(22-11-10-16-8-6-5-7-9-16)26(4)15-18-12-17(21)14-25(18)3/h5-9,12,14H,10-11,13,15H2,1-4H3,(H,22,23).
What are the key properties of 2-[[[(4-chloro-1-methylpyrrol-2-yl)methyl-methylamino]-(2-phenylethylamino)methylidene]amino]-N,N-dimethylacetamide?
2-[[[(4-chloro-1-methylpyrrol-2-yl)methyl-methylamino]-(2-phenylethylamino)methylidene]amino]-N,N-dimethylacetamide has a molecular weight of 389.93 g/mol, XLogP of 2.39, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[[(4-chloro-1-methylpyrrol-2-yl)methyl-methylamino]-(2-phenylethylamino)methylidene]amino]-N,N-dimethylacetamide is sourced from PubChem (CID 110046531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).