2-[[(cyclohexylamino)-[[1-(cyclopentylmethyl)pyrrolidin-3-yl]amino]methylidene]amino]-N,N-dimethylacetamide

C21H39N5O — CID 110041658

IUPAC2-[[(cyclohexylamino)-[[1-(cyclopentylmethyl)pyrrolidin-3-yl]amino]methylidene]amino]-N,N-dimethylacetamide
SMILESCN(C)C(=O)C/N=C(/NC1CCCCC1)NC1CCN(CC2CCCC2)C1
InChIInChI=1S/C21H39N5O/c1-25(2)20(27)14-22-21(23-18-10-4-3-5-11-18)24-19-12-13-26(16-19)15-17-8-6-7-9-17/h17-19H,3-16H2,1-2H3,(H2,22,23,24)
InChIKeyQKIQXILUBGSJGV-UHFFFAOYSA-N
MW377.58 g/mol
LogP2.21
Rot. Bonds6

About 2-[[(cyclohexylamino)-[[1-(cyclopentylmethyl)pyrrolidin-3-yl]amino]methylidene]amino]-N,N-dimethylacetamide

2-[[(cyclohexylamino)-[[1-(cyclopentylmethyl)pyrrolidin-3-yl]amino]methylidene]amino]-N,N-dimethylacetamide (PubChem CID 110041658) has the molecular formula C21H39N5O and a molecular weight of 377.58 g/mol. Its IUPAC name is 2-[[(cyclohexylamino)-[[1-(cyclopentylmethyl)pyrrolidin-3-yl]amino]methylidene]amino]-N,N-dimethylacetamide.

Molecular Properties

Compound Name2-[[(cyclohexylamino)-[[1-(cyclopentylmethyl)pyrrolidin-3-yl]amino]methylidene]amino]-N,N-dimethylacetamide
PubChem CID110041658
Molecular FormulaC21H39N5O
Molecular Weight377.58 g/mol
Exact Mass377.32
IUPAC Name2-[[(cyclohexylamino)-[[1-(cyclopentylmethyl)pyrrolidin-3-yl]amino]methylidene]amino]-N,N-dimethylacetamide
SMILESCN(C)C(=O)C/N=C(/NC1CCCCC1)NC1CCN(CC2CCCC2)C1
InChIInChI=1S/C21H39N5O/c1-25(2)20(27)14-22-21(23-18-10-4-3-5-11-18)24-19-12-13-26(16-19)15-17-8-6-7-9-17/h17-19H,3-16H2,1-2H3,(H2,22,23,24)
InChIKeyQKIQXILUBGSJGV-UHFFFAOYSA-N
XLogP2.21
TPSA59.97 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.58
LogP ≤ 52.21
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'}

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Related Compounds

2-[[(cyclohexylamino)-(cyclopropylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 119115662
2-[[(cyclopentylamino)-(cyclopropylamino)methylidene]amino]-N,N-dimethylacetamide
CID 119116690
2-[[(cyclohexylamino)-[(1-propanoylpyrrolidin-3-yl)amino]methylidene]amino]-N,N-dimethylacetamide
CID 110047520
2-[[[[1-(cyclohexanecarbonyl)pyrrolidin-3-yl]amino]-(cyclohexylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 110047305
2-[[(cyclohexylamino)-(cyclopent-3-en-1-ylamino)methylidene]amino]-N,N-dimethylacetamide
CID 110047214
2-[[(cyclohexylmethylamino)-[[1-(2-methylprop-2-enyl)piperidin-4-yl]amino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 110040907
2-[[(cyclohexylmethylamino)-[[1-(2-ethylbutanoyl)piperidin-4-yl]amino]methylidene]amino]-N,N-dimethylacetamide
CID 110039619
2-[[(cyclohexylmethylamino)-[[1-(2-propan-2-yloxyethyl)piperidin-4-yl]amino]methylidene]amino]-N,N-dimethylacetamide
CID 110042422
2-[[(cyclopentylamino)-[3-(piperidin-1-ylmethyl)pyrrolidin-1-yl]methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 110042033
2-[[(cyclohexylmethylamino)-[(1-pyrimidin-2-ylpiperidin-4-yl)amino]methylidene]amino]-N,N-dimethylacetamide
CID 110039155
N,N-dimethyl-2-[[[[1-[2-(methylamino)-2-oxoethyl]piperidin-4-yl]amino]-[(2-methylcyclohexyl)amino]methylidene]amino]acetamide
CID 110039687
2-[[(cyclopentylamino)-[[1-(1-phenylethyl)piperidin-4-yl]amino]methylidene]amino]-N,N-dimethylacetamide
CID 110040928

Frequently Asked Questions

What is the IUPAC name of 2-[[(cyclohexylamino)-[[1-(cyclopentylmethyl)pyrrolidin-3-yl]amino]methylidene]amino]-N,N-dimethylacetamide?
The IUPAC name of 2-[[(cyclohexylamino)-[[1-(cyclopentylmethyl)pyrrolidin-3-yl]amino]methylidene]amino]-N,N-dimethylacetamide (CID 110041658) is 2-[[(cyclohexylamino)-[[1-(cyclopentylmethyl)pyrrolidin-3-yl]amino]methylidene]amino]-N,N-dimethylacetamide.
What is the SMILES notation for 2-[[(cyclohexylamino)-[[1-(cyclopentylmethyl)pyrrolidin-3-yl]amino]methylidene]amino]-N,N-dimethylacetamide?
The canonical SMILES for 2-[[(cyclohexylamino)-[[1-(cyclopentylmethyl)pyrrolidin-3-yl]amino]methylidene]amino]-N,N-dimethylacetamide is CN(C)C(=O)C/N=C(/NC1CCCCC1)NC1CCN(CC2CCCC2)C1.
What is the InChIKey of 2-[[(cyclohexylamino)-[[1-(cyclopentylmethyl)pyrrolidin-3-yl]amino]methylidene]amino]-N,N-dimethylacetamide?
The InChIKey is QKIQXILUBGSJGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H39N5O/c1-25(2)20(27)14-22-21(23-18-10-4-3-5-11-18)24-19-12-13-26(16-19)15-17-8-6-7-9-17/h17-19H,3-16H2,1-2H3,(H2,22,23,24).
What are the key properties of 2-[[(cyclohexylamino)-[[1-(cyclopentylmethyl)pyrrolidin-3-yl]amino]methylidene]amino]-N,N-dimethylacetamide?
2-[[(cyclohexylamino)-[[1-(cyclopentylmethyl)pyrrolidin-3-yl]amino]methylidene]amino]-N,N-dimethylacetamide has a molecular weight of 377.58 g/mol, XLogP of 2.21, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(cyclohexylamino)-[[1-(cyclopentylmethyl)pyrrolidin-3-yl]amino]methylidene]amino]-N,N-dimethylacetamide is sourced from PubChem (CID 110041658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).