2-[[(cyclohexylmethylamino)-[[1-(2-methylprop-2-enyl)piperidin-4-yl]amino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide

C21H40IN5O — CID 110040907

IUPAC2-[[(cyclohexylmethylamino)-[[1-(2-methylprop-2-enyl)piperidin-4-yl]amino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide
SMILESC=C(C)CN1CCC(N/C(=N/CC(=O)N(C)C)NCC2CCCCC2)CC1.I
InChIInChI=1S/C21H39N5O.HI/c1-17(2)16-26-12-10-19(11-13-26)24-21(23-15-20(27)25(3)4)22-14-18-8-6-5-7-9-18;/h18-19H,1,5-16H2,2-4H3,(H2,22,23,24);1H
InChIKeyDNQRMLZTXHBQQQ-UHFFFAOYSA-N
MW505.49 g/mol
LogP2.85
Rot. Bonds7

About 2-[[(cyclohexylmethylamino)-[[1-(2-methylprop-2-enyl)piperidin-4-yl]amino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide

2-[[(cyclohexylmethylamino)-[[1-(2-methylprop-2-enyl)piperidin-4-yl]amino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide (PubChem CID 110040907) has the molecular formula C21H40IN5O and a molecular weight of 505.49 g/mol. Its IUPAC name is 2-[[(cyclohexylmethylamino)-[[1-(2-methylprop-2-enyl)piperidin-4-yl]amino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide.

Molecular Properties

Compound Name2-[[(cyclohexylmethylamino)-[[1-(2-methylprop-2-enyl)piperidin-4-yl]amino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide
PubChem CID110040907
Molecular FormulaC21H40IN5O
Molecular Weight505.49 g/mol
Exact Mass505.23
IUPAC Name2-[[(cyclohexylmethylamino)-[[1-(2-methylprop-2-enyl)piperidin-4-yl]amino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide
SMILESC=C(C)CN1CCC(N/C(=N/CC(=O)N(C)C)NCC2CCCCC2)CC1.I
InChIInChI=1S/C21H39N5O.HI/c1-17(2)16-26-12-10-19(11-13-26)24-21(23-15-20(27)25(3)4)22-14-18-8-6-5-7-9-18;/h18-19H,1,5-16H2,2-4H3,(H2,22,23,24);1H
InChIKeyDNQRMLZTXHBQQQ-UHFFFAOYSA-N
XLogP2.85
TPSA59.97 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.49
LogP ≤ 52.85
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': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

N,N-dimethyl-2-[[[[1-(2-methylprop-2-enyl)piperidin-4-yl]amino]-(prop-2-enylamino)methylidene]amino]acetamide;hydroiodide
CID 110040913
2-[[(cyclohexylmethylamino)-[[1-(2-propan-2-yloxyethyl)piperidin-4-yl]amino]methylidene]amino]-N,N-dimethylacetamide
CID 110042422
2-[[(cyclohexylmethylamino)-[[1-(2-ethylbutanoyl)piperidin-4-yl]amino]methylidene]amino]-N,N-dimethylacetamide
CID 110039619
2-[[(cyclohexylmethylamino)-[(1-pyrimidin-2-ylpiperidin-4-yl)amino]methylidene]amino]-N,N-dimethylacetamide
CID 110039155
2-[[(2-ethylhexylamino)-[[1-(2-methylprop-2-enyl)piperidin-4-yl]amino]methylidene]amino]-N,N-dimethylacetamide
CID 110040870
tert-butyl N-[4-[[N-(cyclohexylmethyl)-N'-[2-(dimethylamino)-2-oxoethyl]carbamimidoyl]amino]cyclohexyl]carbamate
CID 110040589
2-[[(cyclohexylamino)-[[1-(cyclopentylmethyl)pyrrolidin-3-yl]amino]methylidene]amino]-N,N-dimethylacetamide
CID 110041658
2-[[[(1-cyclopentylpiperidin-4-yl)amino]-(2-methylprop-2-enylamino)methylidene]amino]-N,N-dimethylacetamide
CID 110039397
ethyl 4-[[N-(cyclohexylmethyl)-N'-[2-(dimethylamino)-2-oxoethyl]carbamimidoyl]amino]cyclohexane-1-carboxylate
CID 110040143
2-[[[(1-butylpiperidin-4-yl)amino]-(2-methylprop-2-enylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 110040476
2-[[[[1-(3-methoxypropyl)piperidin-4-yl]amino]-(2-methylprop-2-enylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 110040739
N,N-dimethyl-2-[[[[1-[2-(methylamino)-2-oxoethyl]piperidin-4-yl]amino]-(oxolan-2-ylmethylamino)methylidene]amino]acetamide;hydroiodide
CID 110039682

Frequently Asked Questions

What is the IUPAC name of 2-[[(cyclohexylmethylamino)-[[1-(2-methylprop-2-enyl)piperidin-4-yl]amino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide?
The IUPAC name of 2-[[(cyclohexylmethylamino)-[[1-(2-methylprop-2-enyl)piperidin-4-yl]amino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide (CID 110040907) is 2-[[(cyclohexylmethylamino)-[[1-(2-methylprop-2-enyl)piperidin-4-yl]amino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide.
What is the SMILES notation for 2-[[(cyclohexylmethylamino)-[[1-(2-methylprop-2-enyl)piperidin-4-yl]amino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide?
The canonical SMILES for 2-[[(cyclohexylmethylamino)-[[1-(2-methylprop-2-enyl)piperidin-4-yl]amino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide is C=C(C)CN1CCC(N/C(=N/CC(=O)N(C)C)NCC2CCCCC2)CC1.I.
What is the InChIKey of 2-[[(cyclohexylmethylamino)-[[1-(2-methylprop-2-enyl)piperidin-4-yl]amino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide?
The InChIKey is DNQRMLZTXHBQQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H39N5O.HI/c1-17(2)16-26-12-10-19(11-13-26)24-21(23-15-20(27)25(3)4)22-14-18-8-6-5-7-9-18;/h18-19H,1,5-16H2,2-4H3,(H2,22,23,24);1H.
What are the key properties of 2-[[(cyclohexylmethylamino)-[[1-(2-methylprop-2-enyl)piperidin-4-yl]amino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide?
2-[[(cyclohexylmethylamino)-[[1-(2-methylprop-2-enyl)piperidin-4-yl]amino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide has a molecular weight of 505.49 g/mol, XLogP of 2.85, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(cyclohexylmethylamino)-[[1-(2-methylprop-2-enyl)piperidin-4-yl]amino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide is sourced from PubChem (CID 110040907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).