N,N-dimethyl-2-[[(prop-2-enylamino)-[3-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methylidene]amino]acetamide

C17H31N5O — CID 110041878

IUPACN,N-dimethyl-2-[[(prop-2-enylamino)-[3-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methylidene]amino]acetamide
SMILESC=CCN/C(=N\CC(=O)N(C)C)N1CCC(CN2CCCC2)C1
InChIInChI=1S/C17H31N5O/c1-4-8-18-17(19-12-16(23)20(2)3)22-11-7-15(14-22)13-21-9-5-6-10-21/h4,15H,1,5-14H2,2-3H3,(H,18,19)
InChIKeyXRZOZJNZCUSFQO-UHFFFAOYSA-N
MW321.47 g/mol
LogP0.62
Rot. Bonds6

About N,N-dimethyl-2-[[(prop-2-enylamino)-[3-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methylidene]amino]acetamide

N,N-dimethyl-2-[[(prop-2-enylamino)-[3-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methylidene]amino]acetamide (PubChem CID 110041878) has the molecular formula C17H31N5O and a molecular weight of 321.47 g/mol. Its IUPAC name is N,N-dimethyl-2-[[(prop-2-enylamino)-[3-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methylidene]amino]acetamide.

Molecular Properties

Compound NameN,N-dimethyl-2-[[(prop-2-enylamino)-[3-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methylidene]amino]acetamide
PubChem CID110041878
Molecular FormulaC17H31N5O
Molecular Weight321.47 g/mol
Exact Mass321.25
IUPAC NameN,N-dimethyl-2-[[(prop-2-enylamino)-[3-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methylidene]amino]acetamide
SMILESC=CCN/C(=N\CC(=O)N(C)C)N1CCC(CN2CCCC2)C1
InChIInChI=1S/C17H31N5O/c1-4-8-18-17(19-12-16(23)20(2)3)22-11-7-15(14-22)13-21-9-5-6-10-21/h4,15H,1,5-14H2,2-3H3,(H,18,19)
InChIKeyXRZOZJNZCUSFQO-UHFFFAOYSA-N
XLogP0.62
TPSA51.18 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.47
LogP ≤ 50.62
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

2-[[(cyclopentylamino)-[3-(piperidin-1-ylmethyl)pyrrolidin-1-yl]methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 110042033
N,N-dimethyl-2-[[(oxan-2-ylmethylamino)-[3-(piperidin-1-ylmethyl)pyrrolidin-1-yl]methylidene]amino]acetamide
CID 110042044
N,N-dimethyl-2-[[(oxan-2-ylmethylamino)-[3-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methylidene]amino]acetamide;hydroiodide
CID 110041851
2-[1-[N'-[2-(dimethylamino)-2-oxoethyl]-N-prop-2-enylcarbamimidoyl]piperidin-3-yl]acetamide;hydroiodide
CID 110044500
2-[[(2-ethylhexylamino)-[3-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 110041843
2-[[1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl-(prop-2-enylamino)methylidene]amino]-N,N-dimethylacetamide
CID 110043015
N,N-dimethyl-2-[[[3-(piperidin-1-ylmethyl)pyrrolidin-1-yl]-(thiophen-2-ylmethylamino)methylidene]amino]acetamide
CID 110042062
2-[[2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-6-yl-(prop-2-enylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 110048418
N,N-dimethyl-2-[[[2-(oxolan-2-yl)morpholin-4-yl]-(prop-2-enylamino)methylidene]amino]acetamide
CID 110046227
N,N-dimethyl-2-[[[3-(morpholin-4-ylmethyl)pyrrolidin-1-yl]-(oxolan-3-ylmethylamino)methylidene]amino]acetamide;hydroiodide
CID 110042027
N,N-dimethyl-2-[[(2-methylpropylamino)-[3-(2-methylpropyl)pyrrolidin-1-yl]methylidene]amino]acetamide;hydroiodide
CID 110041385
N,N-dimethyl-2-[[(2-methylprop-2-enylamino)-[3-(2-methylpropyl)pyrrolidin-1-yl]methylidene]amino]acetamide
CID 111734965

Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-2-[[(prop-2-enylamino)-[3-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methylidene]amino]acetamide?
The IUPAC name of N,N-dimethyl-2-[[(prop-2-enylamino)-[3-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methylidene]amino]acetamide (CID 110041878) is N,N-dimethyl-2-[[(prop-2-enylamino)-[3-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methylidene]amino]acetamide.
What is the SMILES notation for N,N-dimethyl-2-[[(prop-2-enylamino)-[3-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methylidene]amino]acetamide?
The canonical SMILES for N,N-dimethyl-2-[[(prop-2-enylamino)-[3-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methylidene]amino]acetamide is C=CCN/C(=N\CC(=O)N(C)C)N1CCC(CN2CCCC2)C1.
What is the InChIKey of N,N-dimethyl-2-[[(prop-2-enylamino)-[3-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methylidene]amino]acetamide?
The InChIKey is XRZOZJNZCUSFQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H31N5O/c1-4-8-18-17(19-12-16(23)20(2)3)22-11-7-15(14-22)13-21-9-5-6-10-21/h4,15H,1,5-14H2,2-3H3,(H,18,19).
What are the key properties of N,N-dimethyl-2-[[(prop-2-enylamino)-[3-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methylidene]amino]acetamide?
N,N-dimethyl-2-[[(prop-2-enylamino)-[3-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methylidene]amino]acetamide has a molecular weight of 321.47 g/mol, XLogP of 0.62, 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-[[(prop-2-enylamino)-[3-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methylidene]amino]acetamide is sourced from PubChem (CID 110041878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).