N,N-dimethyl-2-[[(2-methylprop-2-enylamino)-[(2-phenyl-2-pyrrolidin-1-ylethyl)amino]methylidene]amino]acetamide

C21H33N5O — CID 111326314

IUPACN,N-dimethyl-2-[[(2-methylprop-2-enylamino)-[(2-phenyl-2-pyrrolidin-1-ylethyl)amino]methylidene]amino]acetamide
SMILESC=C(C)CN/C(=N\CC(=O)N(C)C)NCC(c1ccccc1)N1CCCC1
InChIInChI=1S/C21H33N5O/c1-17(2)14-22-21(24-16-20(27)25(3)4)23-15-19(26-12-8-9-13-26)18-10-6-5-7-11-18/h5-7,10-11,19H,1,8-9,12-16H2,2-4H3,(H2,22,23,24)
InChIKeyTYCXTBYWCTUPCH-UHFFFAOYSA-N
MW371.53 g/mol
LogP2.02
Rot. Bonds8

About N,N-dimethyl-2-[[(2-methylprop-2-enylamino)-[(2-phenyl-2-pyrrolidin-1-ylethyl)amino]methylidene]amino]acetamide

N,N-dimethyl-2-[[(2-methylprop-2-enylamino)-[(2-phenyl-2-pyrrolidin-1-ylethyl)amino]methylidene]amino]acetamide (PubChem CID 111326314) has the molecular formula C21H33N5O and a molecular weight of 371.53 g/mol. Its IUPAC name is N,N-dimethyl-2-[[(2-methylprop-2-enylamino)-[(2-phenyl-2-pyrrolidin-1-ylethyl)amino]methylidene]amino]acetamide.

Molecular Properties

Compound NameN,N-dimethyl-2-[[(2-methylprop-2-enylamino)-[(2-phenyl-2-pyrrolidin-1-ylethyl)amino]methylidene]amino]acetamide
PubChem CID111326314
Molecular FormulaC21H33N5O
Molecular Weight371.53 g/mol
Exact Mass371.27
IUPAC NameN,N-dimethyl-2-[[(2-methylprop-2-enylamino)-[(2-phenyl-2-pyrrolidin-1-ylethyl)amino]methylidene]amino]acetamide
SMILESC=C(C)CN/C(=N\CC(=O)N(C)C)NCC(c1ccccc1)N1CCCC1
InChIInChI=1S/C21H33N5O/c1-17(2)14-22-21(24-16-20(27)25(3)4)23-15-19(26-12-8-9-13-26)18-10-6-5-7-11-18/h5-7,10-11,19H,1,8-9,12-16H2,2-4H3,(H2,22,23,24)
InChIKeyTYCXTBYWCTUPCH-UHFFFAOYSA-N
XLogP2.02
TPSA59.97 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.53
LogP ≤ 52.02
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'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

2-[[[[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]amino]-(2-methylprop-2-enylamino)methylidene]amino]-N,N-dimethylacetamide
CID 111291801
2-[[(cyclopentylamino)-[(2-phenyl-2-pyrrolidin-1-ylethyl)amino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 111841779
N,N-dimethyl-2-[[(oxolan-3-ylmethylamino)-[(2-phenyl-2-pyrrolidin-1-ylethyl)amino]methylidene]amino]acetamide
CID 111907133
N,N-dimethyl-2-[[(2-methylprop-2-enylamino)-(2-phenylethylamino)methylidene]amino]acetamide;hydroiodide
CID 111134136
N,N-dimethyl-2-[[(2-methylprop-2-enylamino)-[1-(3-pyrrolidin-1-ylphenyl)ethylamino]methylidene]amino]acetamide
CID 110045555
N,N-dimethyl-3-[[N'-methyl-N-(2-phenyl-2-pyrrolidin-1-ylethyl)carbamimidoyl]amino]propanamide;hydroiodide
CID 111326225
N,N-dimethyl-2-[[[2-(4-methylphenyl)propylamino]-(2-methylprop-2-enylamino)methylidene]amino]acetamide
CID 111622652
2-[[[[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]amino]-(2-methylpropylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 111762154
2-[[ethylamino-[[2-(furan-2-yl)-2-piperidin-1-ylethyl]amino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 111305090
2-[[(2-ethylbutylamino)-(2-methylprop-2-enylamino)methylidene]amino]-N,N-dimethylacetamide
CID 111778777
N,N-dimethyl-2-[[[2-(2-methylphenoxy)propylamino]-(2-methylprop-2-enylamino)methylidene]amino]acetamide
CID 111503437
N,N-dimethyl-2-[[[(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)amino]-(2-thiophen-2-ylethylamino)methylidene]amino]acetamide
CID 111860202

Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-2-[[(2-methylprop-2-enylamino)-[(2-phenyl-2-pyrrolidin-1-ylethyl)amino]methylidene]amino]acetamide?
The IUPAC name of N,N-dimethyl-2-[[(2-methylprop-2-enylamino)-[(2-phenyl-2-pyrrolidin-1-ylethyl)amino]methylidene]amino]acetamide (CID 111326314) is N,N-dimethyl-2-[[(2-methylprop-2-enylamino)-[(2-phenyl-2-pyrrolidin-1-ylethyl)amino]methylidene]amino]acetamide.
What is the SMILES notation for N,N-dimethyl-2-[[(2-methylprop-2-enylamino)-[(2-phenyl-2-pyrrolidin-1-ylethyl)amino]methylidene]amino]acetamide?
The canonical SMILES for N,N-dimethyl-2-[[(2-methylprop-2-enylamino)-[(2-phenyl-2-pyrrolidin-1-ylethyl)amino]methylidene]amino]acetamide is C=C(C)CN/C(=N\CC(=O)N(C)C)NCC(c1ccccc1)N1CCCC1.
What is the InChIKey of N,N-dimethyl-2-[[(2-methylprop-2-enylamino)-[(2-phenyl-2-pyrrolidin-1-ylethyl)amino]methylidene]amino]acetamide?
The InChIKey is TYCXTBYWCTUPCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H33N5O/c1-17(2)14-22-21(24-16-20(27)25(3)4)23-15-19(26-12-8-9-13-26)18-10-6-5-7-11-18/h5-7,10-11,19H,1,8-9,12-16H2,2-4H3,(H2,22,23,24).
What are the key properties of N,N-dimethyl-2-[[(2-methylprop-2-enylamino)-[(2-phenyl-2-pyrrolidin-1-ylethyl)amino]methylidene]amino]acetamide?
N,N-dimethyl-2-[[(2-methylprop-2-enylamino)-[(2-phenyl-2-pyrrolidin-1-ylethyl)amino]methylidene]amino]acetamide has a molecular weight of 371.53 g/mol, XLogP of 2.02, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-2-[[(2-methylprop-2-enylamino)-[(2-phenyl-2-pyrrolidin-1-ylethyl)amino]methylidene]amino]acetamide is sourced from PubChem (CID 111326314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).