N,N-dimethyl-2-[[(2-methylprop-2-enylamino)-[(1-morpholin-4-ylcyclohexyl)methylamino]methylidene]amino]acetamide;hydroiodide

C20H38IN5O2 — CID 111004092

IUPACN,N-dimethyl-2-[[(2-methylprop-2-enylamino)-[(1-morpholin-4-ylcyclohexyl)methylamino]methylidene]amino]acetamide;hydroiodide
SMILESC=C(C)CN/C(=N\CC(=O)N(C)C)NCC1(N2CCOCC2)CCCCC1.I
InChIInChI=1S/C20H37N5O2.HI/c1-17(2)14-21-19(22-15-18(26)24(3)4)23-16-20(8-6-5-7-9-20)25-10-12-27-13-11-25;/h1,5-16H2,2-4H3,(H2,21,22,23);1H
InChIKeyQXUMCAOTENUHFX-UHFFFAOYSA-N
MW507.46 g/mol
LogP1.84
Rot. Bonds7

About N,N-dimethyl-2-[[(2-methylprop-2-enylamino)-[(1-morpholin-4-ylcyclohexyl)methylamino]methylidene]amino]acetamide;hydroiodide

N,N-dimethyl-2-[[(2-methylprop-2-enylamino)-[(1-morpholin-4-ylcyclohexyl)methylamino]methylidene]amino]acetamide;hydroiodide (PubChem CID 111004092) has the molecular formula C20H38IN5O2 and a molecular weight of 507.46 g/mol. Its IUPAC name is N,N-dimethyl-2-[[(2-methylprop-2-enylamino)-[(1-morpholin-4-ylcyclohexyl)methylamino]methylidene]amino]acetamide;hydroiodide.

Molecular Properties

Compound NameN,N-dimethyl-2-[[(2-methylprop-2-enylamino)-[(1-morpholin-4-ylcyclohexyl)methylamino]methylidene]amino]acetamide;hydroiodide
PubChem CID111004092
Molecular FormulaC20H38IN5O2
Molecular Weight507.46 g/mol
Exact Mass507.21
IUPAC NameN,N-dimethyl-2-[[(2-methylprop-2-enylamino)-[(1-morpholin-4-ylcyclohexyl)methylamino]methylidene]amino]acetamide;hydroiodide
SMILESC=C(C)CN/C(=N\CC(=O)N(C)C)NCC1(N2CCOCC2)CCCCC1.I
InChIInChI=1S/C20H37N5O2.HI/c1-17(2)14-21-19(22-15-18(26)24(3)4)23-16-20(8-6-5-7-9-20)25-10-12-27-13-11-25;/h1,5-16H2,2-4H3,(H2,21,22,23);1H
InChIKeyQXUMCAOTENUHFX-UHFFFAOYSA-N
XLogP1.84
TPSA69.20 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.46
LogP ≤ 51.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N,N-dimethyl-2-[[[(2-methyloxolan-2-yl)methylamino]-(2-methylprop-2-enylamino)methylidene]amino]acetamide
CID 110045135
2-[[[(1-ethylcyclobutyl)methylamino]-(2-methylprop-2-enylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 110043568
N,N-dimethyl-3-[[N'-methyl-N-[(1-morpholin-4-ylcyclohexyl)methyl]carbamimidoyl]amino]propanamide;hydroiodide
CID 111004204
N,N-dimethyl-2-[[[(3-methyl-2-morpholin-4-ylbutyl)amino]-(2-methylprop-2-enylamino)methylidene]amino]acetamide
CID 111364129
2-[[[[3-(2-hydroxyethyl)oxolan-3-yl]methylamino]-(2-methylprop-2-enylamino)methylidene]amino]-N,N-dimethylacetamide
CID 110047456
2-[[ethylamino-[(1-morpholin-4-ylcyclohexyl)methylamino]methylidene]amino]-N-propylacetamide;hydroiodide
CID 111004110
N,N-dimethyl-2-[[(2-methylprop-2-enylamino)-(2-piperidin-1-ylethylamino)methylidene]amino]acetamide;hydroiodide
CID 111364098
N,N-dimethyl-1-[[[N'-methyl-N-[(1-morpholin-4-ylcyclohexyl)methyl]carbamimidoyl]amino]methyl]cyclopentane-1-carboxamide;hydroiodide
CID 111571502
2-[[[[1-(2-methoxyethyl)cyclobutyl]methylamino]-(2-methylprop-2-enylamino)methylidene]amino]-N,N-dimethylacetamide
CID 110036857
2-[[(1,4-dioxaspiro[4.6]undecan-3-ylmethylamino)-(2-methylprop-2-enylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 110035674
N,N-dimethyl-2-[[(2-methylprop-2-enylamino)-(1,4,8-trioxaspiro[4.5]decan-3-ylmethylamino)methylidene]amino]acetamide
CID 110036095
1,1,2-trimethyl-3-[(1-morpholin-4-ylcyclohexyl)methyl]guanidine
CID 111123659

Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-2-[[(2-methylprop-2-enylamino)-[(1-morpholin-4-ylcyclohexyl)methylamino]methylidene]amino]acetamide;hydroiodide?
The IUPAC name of N,N-dimethyl-2-[[(2-methylprop-2-enylamino)-[(1-morpholin-4-ylcyclohexyl)methylamino]methylidene]amino]acetamide;hydroiodide (CID 111004092) is N,N-dimethyl-2-[[(2-methylprop-2-enylamino)-[(1-morpholin-4-ylcyclohexyl)methylamino]methylidene]amino]acetamide;hydroiodide.
What is the SMILES notation for N,N-dimethyl-2-[[(2-methylprop-2-enylamino)-[(1-morpholin-4-ylcyclohexyl)methylamino]methylidene]amino]acetamide;hydroiodide?
The canonical SMILES for N,N-dimethyl-2-[[(2-methylprop-2-enylamino)-[(1-morpholin-4-ylcyclohexyl)methylamino]methylidene]amino]acetamide;hydroiodide is C=C(C)CN/C(=N\CC(=O)N(C)C)NCC1(N2CCOCC2)CCCCC1.I.
What is the InChIKey of N,N-dimethyl-2-[[(2-methylprop-2-enylamino)-[(1-morpholin-4-ylcyclohexyl)methylamino]methylidene]amino]acetamide;hydroiodide?
The InChIKey is QXUMCAOTENUHFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H37N5O2.HI/c1-17(2)14-21-19(22-15-18(26)24(3)4)23-16-20(8-6-5-7-9-20)25-10-12-27-13-11-25;/h1,5-16H2,2-4H3,(H2,21,22,23);1H.
What are the key properties of N,N-dimethyl-2-[[(2-methylprop-2-enylamino)-[(1-morpholin-4-ylcyclohexyl)methylamino]methylidene]amino]acetamide;hydroiodide?
N,N-dimethyl-2-[[(2-methylprop-2-enylamino)-[(1-morpholin-4-ylcyclohexyl)methylamino]methylidene]amino]acetamide;hydroiodide has a molecular weight of 507.46 g/mol, XLogP of 1.84, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-2-[[(2-methylprop-2-enylamino)-[(1-morpholin-4-ylcyclohexyl)methylamino]methylidene]amino]acetamide;hydroiodide is sourced from PubChem (CID 111004092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).