N,N-dimethyl-2-[[[3-(oxan-4-ylmethoxy)propylamino]-(prop-2-enylamino)methylidene]amino]acetamide

C17H32N4O3 — CID 111643542

IUPACN,N-dimethyl-2-[[[3-(oxan-4-ylmethoxy)propylamino]-(prop-2-enylamino)methylidene]amino]acetamide
SMILESC=CCN/C(=N\CC(=O)N(C)C)NCCCOCC1CCOCC1
InChIInChI=1S/C17H32N4O3/c1-4-8-18-17(20-13-16(22)21(2)3)19-9-5-10-24-14-15-6-11-23-12-7-15/h4,15H,1,5-14H2,2-3H3,(H2,18,19,20)
InChIKeyPBTVQUDHILNQGH-UHFFFAOYSA-N
MW340.47 g/mol
LogP0.63
Rot. Bonds10

About N,N-dimethyl-2-[[[3-(oxan-4-ylmethoxy)propylamino]-(prop-2-enylamino)methylidene]amino]acetamide

N,N-dimethyl-2-[[[3-(oxan-4-ylmethoxy)propylamino]-(prop-2-enylamino)methylidene]amino]acetamide (PubChem CID 111643542) has the molecular formula C17H32N4O3 and a molecular weight of 340.47 g/mol. Its IUPAC name is N,N-dimethyl-2-[[[3-(oxan-4-ylmethoxy)propylamino]-(prop-2-enylamino)methylidene]amino]acetamide.

Molecular Properties

Compound NameN,N-dimethyl-2-[[[3-(oxan-4-ylmethoxy)propylamino]-(prop-2-enylamino)methylidene]amino]acetamide
PubChem CID111643542
Molecular FormulaC17H32N4O3
Molecular Weight340.47 g/mol
Exact Mass340.25
IUPAC NameN,N-dimethyl-2-[[[3-(oxan-4-ylmethoxy)propylamino]-(prop-2-enylamino)methylidene]amino]acetamide
SMILESC=CCN/C(=N\CC(=O)N(C)C)NCCCOCC1CCOCC1
InChIInChI=1S/C17H32N4O3/c1-4-8-18-17(20-13-16(22)21(2)3)19-9-5-10-24-14-15-6-11-23-12-7-15/h4,15H,1,5-14H2,2-3H3,(H2,18,19,20)
InChIKeyPBTVQUDHILNQGH-UHFFFAOYSA-N
XLogP0.63
TPSA75.19 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.47
LogP ≤ 50.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-[[[3-(oxolan-3-yloxy)propylamino]-(prop-2-enylamino)methylidene]amino]acetamide
CID 110046059
2-[[(3-ethoxypropylamino)-[3-(oxolan-3-ylmethoxy)propylamino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 111647821
2-[[(3-butoxypropylamino)-(prop-2-enylamino)methylidene]amino]-N,N-dimethylacetamide
CID 111240081
N,N-dimethyl-2-[[[3-(oxolan-3-ylmethoxy)propylamino]-(thiophen-2-ylmethylamino)methylidene]amino]acetamide;hydroiodide
CID 111647431
3-[[N-ethyl-N'-[3-(oxan-4-ylmethoxy)propyl]carbamimidoyl]amino]-N,N-dimethylpropanamide;hydroiodide
CID 111642133
2-[[[3-(cyclopropylmethoxy)propylamino]-(2-phenylethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 111751652
N,N-dimethyl-2-[[(4-methylsulfanylbutylamino)-(prop-2-enylamino)methylidene]amino]acetamide
CID 111627682
N,N-dimethyl-2-[[[3-(oxolan-2-ylmethoxy)propylamino]-(propylamino)methylidene]amino]acetamide;hydroiodide
CID 111777483
N,N-dimethyl-2-[[(2-methylpropylamino)-[3-(oxolan-2-ylmethoxy)propylamino]methylidene]amino]acetamide;hydroiodide
CID 111777667
1-[3-(dimethylamino)propyl]-2-methyl-3-[3-(oxan-4-ylmethoxy)propyl]guanidine;hydroiodide
CID 111643659
N,N-dimethyl-2-[[(2-methylprop-2-enylamino)-[3-(oxolan-2-ylmethoxy)propylamino]methylidene]amino]acetamide;hydroiodide
CID 111363712
N,N-dimethyl-2-[[(2-methylsulfanylethylamino)-[3-(oxolan-2-ylmethoxy)propylamino]methylidene]amino]acetamide
CID 111907229

Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-2-[[[3-(oxan-4-ylmethoxy)propylamino]-(prop-2-enylamino)methylidene]amino]acetamide?
The IUPAC name of N,N-dimethyl-2-[[[3-(oxan-4-ylmethoxy)propylamino]-(prop-2-enylamino)methylidene]amino]acetamide (CID 111643542) is N,N-dimethyl-2-[[[3-(oxan-4-ylmethoxy)propylamino]-(prop-2-enylamino)methylidene]amino]acetamide.
What is the SMILES notation for N,N-dimethyl-2-[[[3-(oxan-4-ylmethoxy)propylamino]-(prop-2-enylamino)methylidene]amino]acetamide?
The canonical SMILES for N,N-dimethyl-2-[[[3-(oxan-4-ylmethoxy)propylamino]-(prop-2-enylamino)methylidene]amino]acetamide is C=CCN/C(=N\CC(=O)N(C)C)NCCCOCC1CCOCC1.
What is the InChIKey of N,N-dimethyl-2-[[[3-(oxan-4-ylmethoxy)propylamino]-(prop-2-enylamino)methylidene]amino]acetamide?
The InChIKey is PBTVQUDHILNQGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H32N4O3/c1-4-8-18-17(20-13-16(22)21(2)3)19-9-5-10-24-14-15-6-11-23-12-7-15/h4,15H,1,5-14H2,2-3H3,(H2,18,19,20).
What are the key properties of N,N-dimethyl-2-[[[3-(oxan-4-ylmethoxy)propylamino]-(prop-2-enylamino)methylidene]amino]acetamide?
N,N-dimethyl-2-[[[3-(oxan-4-ylmethoxy)propylamino]-(prop-2-enylamino)methylidene]amino]acetamide has a molecular weight of 340.47 g/mol, XLogP of 0.63, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-2-[[[3-(oxan-4-ylmethoxy)propylamino]-(prop-2-enylamino)methylidene]amino]acetamide is sourced from PubChem (CID 111643542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).