N,N-dimethyl-2-[[(2-methylprop-2-enylamino)-[1-(3-pyrrolidin-1-ylphenyl)ethylamino]methylidene]amino]acetamide

C21H33N5O — CID 110045555

IUPACN,N-dimethyl-2-[[(2-methylprop-2-enylamino)-[1-(3-pyrrolidin-1-ylphenyl)ethylamino]methylidene]amino]acetamide
SMILESC=C(C)CN/C(=N\CC(=O)N(C)C)NC(C)c1cccc(N2CCCC2)c1
InChIInChI=1S/C21H33N5O/c1-16(2)14-22-21(23-15-20(27)25(4)5)24-17(3)18-9-8-10-19(13-18)26-11-6-7-12-26/h8-10,13,17H,1,6-7,11-12,14-15H2,2-5H3,(H2,22,23,24)
InChIKeyVJSKWNXVCGNYQA-UHFFFAOYSA-N
MW371.53 g/mol
LogP2.55
Rot. Bonds7

About N,N-dimethyl-2-[[(2-methylprop-2-enylamino)-[1-(3-pyrrolidin-1-ylphenyl)ethylamino]methylidene]amino]acetamide

N,N-dimethyl-2-[[(2-methylprop-2-enylamino)-[1-(3-pyrrolidin-1-ylphenyl)ethylamino]methylidene]amino]acetamide (PubChem CID 110045555) 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)-[1-(3-pyrrolidin-1-ylphenyl)ethylamino]methylidene]amino]acetamide.

Molecular Properties

Compound NameN,N-dimethyl-2-[[(2-methylprop-2-enylamino)-[1-(3-pyrrolidin-1-ylphenyl)ethylamino]methylidene]amino]acetamide
PubChem CID110045555
Molecular FormulaC21H33N5O
Molecular Weight371.53 g/mol
Exact Mass371.27
IUPAC NameN,N-dimethyl-2-[[(2-methylprop-2-enylamino)-[1-(3-pyrrolidin-1-ylphenyl)ethylamino]methylidene]amino]acetamide
SMILESC=C(C)CN/C(=N\CC(=O)N(C)C)NC(C)c1cccc(N2CCCC2)c1
InChIInChI=1S/C21H33N5O/c1-16(2)14-22-21(23-15-20(27)25(4)5)24-17(3)18-9-8-10-19(13-18)26-11-6-7-12-26/h8-10,13,17H,1,6-7,11-12,14-15H2,2-5H3,(H2,22,23,24)
InChIKeyVJSKWNXVCGNYQA-UHFFFAOYSA-N
XLogP2.55
TPSA59.97 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.53
LogP ≤ 52.55
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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Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-2-[[(2-methylprop-2-enylamino)-[1-(3-pyrrolidin-1-ylphenyl)ethylamino]methylidene]amino]acetamide?
The IUPAC name of N,N-dimethyl-2-[[(2-methylprop-2-enylamino)-[1-(3-pyrrolidin-1-ylphenyl)ethylamino]methylidene]amino]acetamide (CID 110045555) is N,N-dimethyl-2-[[(2-methylprop-2-enylamino)-[1-(3-pyrrolidin-1-ylphenyl)ethylamino]methylidene]amino]acetamide.
What is the SMILES notation for N,N-dimethyl-2-[[(2-methylprop-2-enylamino)-[1-(3-pyrrolidin-1-ylphenyl)ethylamino]methylidene]amino]acetamide?
The canonical SMILES for N,N-dimethyl-2-[[(2-methylprop-2-enylamino)-[1-(3-pyrrolidin-1-ylphenyl)ethylamino]methylidene]amino]acetamide is C=C(C)CN/C(=N\CC(=O)N(C)C)NC(C)c1cccc(N2CCCC2)c1.
What is the InChIKey of N,N-dimethyl-2-[[(2-methylprop-2-enylamino)-[1-(3-pyrrolidin-1-ylphenyl)ethylamino]methylidene]amino]acetamide?
The InChIKey is VJSKWNXVCGNYQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H33N5O/c1-16(2)14-22-21(23-15-20(27)25(4)5)24-17(3)18-9-8-10-19(13-18)26-11-6-7-12-26/h8-10,13,17H,1,6-7,11-12,14-15H2,2-5H3,(H2,22,23,24).
What are the key properties of N,N-dimethyl-2-[[(2-methylprop-2-enylamino)-[1-(3-pyrrolidin-1-ylphenyl)ethylamino]methylidene]amino]acetamide?
N,N-dimethyl-2-[[(2-methylprop-2-enylamino)-[1-(3-pyrrolidin-1-ylphenyl)ethylamino]methylidene]amino]acetamide has a molecular weight of 371.53 g/mol, XLogP of 2.55, 7 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)-[1-(3-pyrrolidin-1-ylphenyl)ethylamino]methylidene]amino]acetamide is sourced from PubChem (CID 110045555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).