2-[[(cyclohexylmethylamino)-[(1-cyclopropyl-5-oxopyrrolidin-3-yl)methylamino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide

C20H36IN5O2 — CID 110049991

IUPAC2-[[(cyclohexylmethylamino)-[(1-cyclopropyl-5-oxopyrrolidin-3-yl)methylamino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide
SMILESCN(C)C(=O)C/N=C(/NCC1CCCCC1)NCC1CC(=O)N(C2CC2)C1.I
InChIInChI=1S/C20H35N5O2.HI/c1-24(2)19(27)13-23-20(21-11-15-6-4-3-5-7-15)22-12-16-10-18(26)25(14-16)17-8-9-17;/h15-17H,3-14H2,1-2H3,(H2,21,22,23);1H
InChIKeyNRTOWPLOLAEUMJ-UHFFFAOYSA-N
MW505.45 g/mol
LogP1.82
Rot. Bonds7

About 2-[[(cyclohexylmethylamino)-[(1-cyclopropyl-5-oxopyrrolidin-3-yl)methylamino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide

2-[[(cyclohexylmethylamino)-[(1-cyclopropyl-5-oxopyrrolidin-3-yl)methylamino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide (PubChem CID 110049991) has the molecular formula C20H36IN5O2 and a molecular weight of 505.45 g/mol. Its IUPAC name is 2-[[(cyclohexylmethylamino)-[(1-cyclopropyl-5-oxopyrrolidin-3-yl)methylamino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide.

Molecular Properties

Compound Name2-[[(cyclohexylmethylamino)-[(1-cyclopropyl-5-oxopyrrolidin-3-yl)methylamino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide
PubChem CID110049991
Molecular FormulaC20H36IN5O2
Molecular Weight505.45 g/mol
Exact Mass505.19
IUPAC Name2-[[(cyclohexylmethylamino)-[(1-cyclopropyl-5-oxopyrrolidin-3-yl)methylamino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide
SMILESCN(C)C(=O)C/N=C(/NCC1CCCCC1)NCC1CC(=O)N(C2CC2)C1.I
InChIInChI=1S/C20H35N5O2.HI/c1-24(2)19(27)13-23-20(21-11-15-6-4-3-5-7-15)22-12-16-10-18(26)25(14-16)17-8-9-17;/h15-17H,3-14H2,1-2H3,(H2,21,22,23);1H
InChIKeyNRTOWPLOLAEUMJ-UHFFFAOYSA-N
XLogP1.82
TPSA77.04 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.45
LogP ≤ 51.82
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'}

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Related Compounds

2-[[[(1-cyclopropyl-5-oxopyrrolidin-3-yl)methylamino]-(propylamino)methylidene]amino]-N,N-dimethylacetamide
CID 110049986
2-[[N-[(1-cyclopropyl-5-oxopyrrolidin-3-yl)methyl]-N'-[(4-methoxyphenyl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide
CID 110049987
2-[[(cyclohexylmethylamino)-(2-methylpropylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 111767470
2-[[(cyclohexylmethylamino)-(2-methoxyethylamino)methylidene]amino]-N,N-dimethylacetamide
CID 111491784
2-[[(cyclohexylmethylamino)-[(1-ethylpyrrolidin-2-yl)methylamino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 111841331
2-[[(cyclohexylmethylamino)-(2,3-dihydro-1-benzofuran-2-ylmethylamino)methylidene]amino]-N,N-dimethylacetamide
CID 111863229
2-[[(cyclohexylmethylamino)-[(1-ethylpyrrolidin-2-yl)methylamino]methylidene]amino]-N,N-dimethylacetamide
CID 111841332
2-[[(cyclopropylmethylamino)-(ethylamino)methylidene]amino]-N,N-dimethylacetamide
CID 111364983
2-[[(cyclohexylmethylamino)-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethylamino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 110035912
tert-butyl N-[4-[[N-(cyclohexylmethyl)-N'-[2-(dimethylamino)-2-oxoethyl]carbamimidoyl]amino]cyclohexyl]carbamate
CID 110040589
2-[[(cyclohexylmethylamino)-(2-thiophen-2-ylethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 111860532
2-[[(cyclohexylmethylamino)-[2-(2-methoxyphenyl)ethylamino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 111861499

Frequently Asked Questions

What is the IUPAC name of 2-[[(cyclohexylmethylamino)-[(1-cyclopropyl-5-oxopyrrolidin-3-yl)methylamino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide?
The IUPAC name of 2-[[(cyclohexylmethylamino)-[(1-cyclopropyl-5-oxopyrrolidin-3-yl)methylamino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide (CID 110049991) is 2-[[(cyclohexylmethylamino)-[(1-cyclopropyl-5-oxopyrrolidin-3-yl)methylamino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide.
What is the SMILES notation for 2-[[(cyclohexylmethylamino)-[(1-cyclopropyl-5-oxopyrrolidin-3-yl)methylamino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide?
The canonical SMILES for 2-[[(cyclohexylmethylamino)-[(1-cyclopropyl-5-oxopyrrolidin-3-yl)methylamino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide is CN(C)C(=O)C/N=C(/NCC1CCCCC1)NCC1CC(=O)N(C2CC2)C1.I.
What is the InChIKey of 2-[[(cyclohexylmethylamino)-[(1-cyclopropyl-5-oxopyrrolidin-3-yl)methylamino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide?
The InChIKey is NRTOWPLOLAEUMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H35N5O2.HI/c1-24(2)19(27)13-23-20(21-11-15-6-4-3-5-7-15)22-12-16-10-18(26)25(14-16)17-8-9-17;/h15-17H,3-14H2,1-2H3,(H2,21,22,23);1H.
What are the key properties of 2-[[(cyclohexylmethylamino)-[(1-cyclopropyl-5-oxopyrrolidin-3-yl)methylamino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide?
2-[[(cyclohexylmethylamino)-[(1-cyclopropyl-5-oxopyrrolidin-3-yl)methylamino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide has a molecular weight of 505.45 g/mol, XLogP of 1.82, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(cyclohexylmethylamino)-[(1-cyclopropyl-5-oxopyrrolidin-3-yl)methylamino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide is sourced from PubChem (CID 110049991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).