N,N-dimethyl-2-[[[methyl-[(1-methylpyrrol-2-yl)methyl]amino]-(2-methylprop-2-enylamino)methylidene]amino]acetamide

C16H27N5O — CID 110047354

IUPACN,N-dimethyl-2-[[[methyl-[(1-methylpyrrol-2-yl)methyl]amino]-(2-methylprop-2-enylamino)methylidene]amino]acetamide
SMILESC=C(C)CN/C(=N\CC(=O)N(C)C)N(C)Cc1cccn1C
InChIInChI=1S/C16H27N5O/c1-13(2)10-17-16(18-11-15(22)19(3)4)21(6)12-14-8-7-9-20(14)5/h7-9H,1,10-12H2,2-6H3,(H,17,18)
InChIKeyXJOPWAHIZPGIQB-UHFFFAOYSA-N
MW305.43 g/mol
LogP1.07
Rot. Bonds6

About N,N-dimethyl-2-[[[methyl-[(1-methylpyrrol-2-yl)methyl]amino]-(2-methylprop-2-enylamino)methylidene]amino]acetamide

N,N-dimethyl-2-[[[methyl-[(1-methylpyrrol-2-yl)methyl]amino]-(2-methylprop-2-enylamino)methylidene]amino]acetamide (PubChem CID 110047354) has the molecular formula C16H27N5O and a molecular weight of 305.43 g/mol. Its IUPAC name is N,N-dimethyl-2-[[[methyl-[(1-methylpyrrol-2-yl)methyl]amino]-(2-methylprop-2-enylamino)methylidene]amino]acetamide.

Molecular Properties

Compound NameN,N-dimethyl-2-[[[methyl-[(1-methylpyrrol-2-yl)methyl]amino]-(2-methylprop-2-enylamino)methylidene]amino]acetamide
PubChem CID110047354
Molecular FormulaC16H27N5O
Molecular Weight305.43 g/mol
Exact Mass305.22
IUPAC NameN,N-dimethyl-2-[[[methyl-[(1-methylpyrrol-2-yl)methyl]amino]-(2-methylprop-2-enylamino)methylidene]amino]acetamide
SMILESC=C(C)CN/C(=N\CC(=O)N(C)C)N(C)Cc1cccn1C
InChIInChI=1S/C16H27N5O/c1-13(2)10-17-16(18-11-15(22)19(3)4)21(6)12-14-8-7-9-20(14)5/h7-9H,1,10-12H2,2-6H3,(H,17,18)
InChIKeyXJOPWAHIZPGIQB-UHFFFAOYSA-N
XLogP1.07
TPSA52.87 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.43
LogP ≤ 51.07
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'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

N,N-dimethyl-2-[[[methyl-[(1-methylpyrrol-2-yl)methyl]amino]-(thiophen-2-ylmethylamino)methylidene]amino]acetamide
CID 110047364
N,N-dimethyl-2-[[(2-methylprop-2-enylamino)-[methyl(thiophen-3-ylmethyl)amino]methylidene]amino]acetamide
CID 111375888
2-[[[(5-bromothiophen-2-yl)methyl-methylamino]-(2-methylprop-2-enylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 111363462
N,N-dimethyl-2-[[[methyl-[(1-phenylpyrazol-4-yl)methyl]amino]-(2-methylprop-2-enylamino)methylidene]amino]acetamide;hydroiodide
CID 111414642
2-[[[(4-chloro-3-fluorophenyl)methyl-methylamino]-(2-methylprop-2-enylamino)methylidene]amino]-N,N-dimethylacetamide
CID 110049314
2-[[[2-(4-fluorophenoxy)ethyl-methylamino]-(2-methylprop-2-enylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 111419028
2-[[[(4-chloro-1-methylpyrrol-2-yl)methyl-methylamino]-(2-phenylethylamino)methylidene]amino]-N,N-dimethylacetamide
CID 110046531
N,N-dimethyl-2-[[(2-methylprop-2-enylamino)-[methyl(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)amino]methylidene]amino]acetamide;hydroiodide
CID 110038808
N,N-dimethyl-2-[[[methyl-[2-(5-methyl-1,3-thiazol-2-yl)ethyl]amino]-(2-methylprop-2-enylamino)methylidene]amino]acetamide
CID 110049164
N,N-dimethyl-2-[[(2-methylprop-2-enylamino)-(2-phenylethylamino)methylidene]amino]acetamide;hydroiodide
CID 111134136
N,N-dimethyl-2-[[[methyl(2-methylprop-2-enyl)amino]-(propylamino)methylidene]amino]acetamide
CID 110049814
N,N-dimethyl-2-[[[2-(4-methylphenyl)propylamino]-(2-methylprop-2-enylamino)methylidene]amino]acetamide
CID 111622652

Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-2-[[[methyl-[(1-methylpyrrol-2-yl)methyl]amino]-(2-methylprop-2-enylamino)methylidene]amino]acetamide?
The IUPAC name of N,N-dimethyl-2-[[[methyl-[(1-methylpyrrol-2-yl)methyl]amino]-(2-methylprop-2-enylamino)methylidene]amino]acetamide (CID 110047354) is N,N-dimethyl-2-[[[methyl-[(1-methylpyrrol-2-yl)methyl]amino]-(2-methylprop-2-enylamino)methylidene]amino]acetamide.
What is the SMILES notation for N,N-dimethyl-2-[[[methyl-[(1-methylpyrrol-2-yl)methyl]amino]-(2-methylprop-2-enylamino)methylidene]amino]acetamide?
The canonical SMILES for N,N-dimethyl-2-[[[methyl-[(1-methylpyrrol-2-yl)methyl]amino]-(2-methylprop-2-enylamino)methylidene]amino]acetamide is C=C(C)CN/C(=N\CC(=O)N(C)C)N(C)Cc1cccn1C.
What is the InChIKey of N,N-dimethyl-2-[[[methyl-[(1-methylpyrrol-2-yl)methyl]amino]-(2-methylprop-2-enylamino)methylidene]amino]acetamide?
The InChIKey is XJOPWAHIZPGIQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27N5O/c1-13(2)10-17-16(18-11-15(22)19(3)4)21(6)12-14-8-7-9-20(14)5/h7-9H,1,10-12H2,2-6H3,(H,17,18).
What are the key properties of N,N-dimethyl-2-[[[methyl-[(1-methylpyrrol-2-yl)methyl]amino]-(2-methylprop-2-enylamino)methylidene]amino]acetamide?
N,N-dimethyl-2-[[[methyl-[(1-methylpyrrol-2-yl)methyl]amino]-(2-methylprop-2-enylamino)methylidene]amino]acetamide has a molecular weight of 305.43 g/mol, XLogP of 1.07, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-2-[[[methyl-[(1-methylpyrrol-2-yl)methyl]amino]-(2-methylprop-2-enylamino)methylidene]amino]acetamide is sourced from PubChem (CID 110047354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).