2-[[1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl(propylamino)methylidene]amino]-N,N-dimethylacetamide

C16H30N4O — CID 110043005

IUPAC2-[[1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl(propylamino)methylidene]amino]-N,N-dimethylacetamide
SMILESCCCN/C(=N\CC(=O)N(C)C)N1CC2CCCCC2C1
InChIInChI=1S/C16H30N4O/c1-4-9-17-16(18-10-15(21)19(2)3)20-11-13-7-5-6-8-14(13)12-20/h13-14H,4-12H2,1-3H3,(H,17,18)
InChIKeyNXCLNMPSGUNGIZ-UHFFFAOYSA-N
MW294.44 g/mol
LogP1.55
Rot. Bonds4

About 2-[[1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl(propylamino)methylidene]amino]-N,N-dimethylacetamide

2-[[1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl(propylamino)methylidene]amino]-N,N-dimethylacetamide (PubChem CID 110043005) has the molecular formula C16H30N4O and a molecular weight of 294.44 g/mol. Its IUPAC name is 2-[[1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl(propylamino)methylidene]amino]-N,N-dimethylacetamide.

Molecular Properties

Compound Name2-[[1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl(propylamino)methylidene]amino]-N,N-dimethylacetamide
PubChem CID110043005
Molecular FormulaC16H30N4O
Molecular Weight294.44 g/mol
Exact Mass294.24
IUPAC Name2-[[1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl(propylamino)methylidene]amino]-N,N-dimethylacetamide
SMILESCCCN/C(=N\CC(=O)N(C)C)N1CC2CCCCC2C1
InChIInChI=1S/C16H30N4O/c1-4-9-17-16(18-10-15(21)19(2)3)20-11-13-7-5-6-8-14(13)12-20/h13-14H,4-12H2,1-3H3,(H,17,18)
InChIKeyNXCLNMPSGUNGIZ-UHFFFAOYSA-N
XLogP1.55
TPSA47.94 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.44
LogP ≤ 51.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

2-[[1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl-(prop-2-enylamino)methylidene]amino]-N,N-dimethylacetamide
CID 110043015
2-[[[4-(cyclopentylmethoxy)piperidin-1-yl]-(propylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 110043470
ethyl 4-[[C-(1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)-N-[2-(dimethylamino)-2-oxoethyl]carbonimidoyl]amino]piperidine-1-carboxylate
CID 110043013
2-[[butylamino-(4-cyclohexylpiperazin-1-yl)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 110048015
N,N-dimethyl-2-[[[4-(morpholine-4-carbonyl)piperidin-1-yl]-(propylamino)methylidene]amino]acetamide
CID 110038045
2-[[(cyclopentylamino)-(3-cyclopropylpyrrolidin-1-yl)methylidene]amino]-N,N-dimethylacetamide
CID 86791763
2-[[butylamino-(3,4-dimethylpiperidin-1-yl)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 110049425
N,N-dimethyl-2-[[(2-propan-2-ylthiomorpholin-4-yl)-(propylamino)methylidene]amino]acetamide;hydroiodide
CID 110044556
2-[[2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-6-yl(ethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 110048404
N,N-dimethyl-2-[[[4-(2-oxo-2-piperidin-1-ylethyl)piperazin-1-yl]-(propylamino)methylidene]amino]acetamide;hydroiodide
CID 110038556
tert-butyl N-[2-[N-butyl-N'-[2-(dimethylamino)-2-oxoethyl]carbamimidoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]carbamate
CID 110050178
2-[[(cyclohexylmethylamino)-pyrrolidin-1-ylmethylidene]amino]-N,N-dimethylacetamide
CID 111493030

Frequently Asked Questions

What is the IUPAC name of 2-[[1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl(propylamino)methylidene]amino]-N,N-dimethylacetamide?
The IUPAC name of 2-[[1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl(propylamino)methylidene]amino]-N,N-dimethylacetamide (CID 110043005) is 2-[[1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl(propylamino)methylidene]amino]-N,N-dimethylacetamide.
What is the SMILES notation for 2-[[1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl(propylamino)methylidene]amino]-N,N-dimethylacetamide?
The canonical SMILES for 2-[[1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl(propylamino)methylidene]amino]-N,N-dimethylacetamide is CCCN/C(=N\CC(=O)N(C)C)N1CC2CCCCC2C1.
What is the InChIKey of 2-[[1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl(propylamino)methylidene]amino]-N,N-dimethylacetamide?
The InChIKey is NXCLNMPSGUNGIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H30N4O/c1-4-9-17-16(18-10-15(21)19(2)3)20-11-13-7-5-6-8-14(13)12-20/h13-14H,4-12H2,1-3H3,(H,17,18).
What are the key properties of 2-[[1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl(propylamino)methylidene]amino]-N,N-dimethylacetamide?
2-[[1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl(propylamino)methylidene]amino]-N,N-dimethylacetamide has a molecular weight of 294.44 g/mol, XLogP of 1.55, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl(propylamino)methylidene]amino]-N,N-dimethylacetamide is sourced from PubChem (CID 110043005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).