N-cyclohexyl-2-[[ethylamino-[(1-phenylpyrrolidin-3-yl)amino]methylidene]amino]acetamide;hydroiodide

C21H34IN5O — CID 111909552

IUPACN-cyclohexyl-2-[[ethylamino-[(1-phenylpyrrolidin-3-yl)amino]methylidene]amino]acetamide;hydroiodide
SMILESCCN/C(=N\CC(=O)NC1CCCCC1)NC1CCN(c2ccccc2)C1.I
InChIInChI=1S/C21H33N5O.HI/c1-2-22-21(23-15-20(27)24-17-9-5-3-6-10-17)25-18-13-14-26(16-18)19-11-7-4-8-12-19;/h4,7-8,11-12,17-18H,2-3,5-6,9-10,13-16H2,1H3,(H,24,27)(H2,22,23,25);1H
InChIKeySWKOGKMUNATWKR-UHFFFAOYSA-N
MW499.44 g/mol
LogP2.89
Rot. Bonds6

About N-cyclohexyl-2-[[ethylamino-[(1-phenylpyrrolidin-3-yl)amino]methylidene]amino]acetamide;hydroiodide

N-cyclohexyl-2-[[ethylamino-[(1-phenylpyrrolidin-3-yl)amino]methylidene]amino]acetamide;hydroiodide (PubChem CID 111909552) has the molecular formula C21H34IN5O and a molecular weight of 499.44 g/mol. Its IUPAC name is N-cyclohexyl-2-[[ethylamino-[(1-phenylpyrrolidin-3-yl)amino]methylidene]amino]acetamide;hydroiodide.

Molecular Properties

Compound NameN-cyclohexyl-2-[[ethylamino-[(1-phenylpyrrolidin-3-yl)amino]methylidene]amino]acetamide;hydroiodide
PubChem CID111909552
Molecular FormulaC21H34IN5O
Molecular Weight499.44 g/mol
Exact Mass499.18
IUPAC NameN-cyclohexyl-2-[[ethylamino-[(1-phenylpyrrolidin-3-yl)amino]methylidene]amino]acetamide;hydroiodide
SMILESCCN/C(=N\CC(=O)NC1CCCCC1)NC1CCN(c2ccccc2)C1.I
InChIInChI=1S/C21H33N5O.HI/c1-2-22-21(23-15-20(27)24-17-9-5-3-6-10-17)25-18-13-14-26(16-18)19-11-7-4-8-12-19;/h4,7-8,11-12,17-18H,2-3,5-6,9-10,13-16H2,1H3,(H,24,27)(H2,22,23,25);1H
InChIKeySWKOGKMUNATWKR-UHFFFAOYSA-N
XLogP2.89
TPSA68.76 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.44
LogP ≤ 52.89
H-Bond Donors ≤ 53
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

N-cyclohexyl-2-[[ethylamino-[[1-(4-methylphenyl)pyrrolidin-3-yl]amino]methylidene]amino]acetamide
CID 111923737
N-tert-butyl-2-[[ethylamino-[(1-phenylpyrrolidin-3-yl)amino]methylidene]amino]acetamide;hydroiodide
CID 111908802
N-cyclohexyl-2-[[[[1-[2-(difluoromethoxy)phenyl]pyrrolidin-3-yl]amino]-(ethylamino)methylidene]amino]acetamide
CID 111921655
2-[[[(1-benzylpiperidin-4-yl)amino]-(ethylamino)methylidene]amino]-N-cyclohexylacetamide
CID 110986260
N-benzyl-2-[[ethylamino-[[1-(4-methylphenyl)pyrrolidin-3-yl]amino]methylidene]amino]acetamide;hydroiodide
CID 111923768
2-benzyl-1-ethyl-3-(1-phenylpyrrolidin-3-yl)guanidine;hydroiodide
CID 111908886
N-[2-[[ethylamino-[(1-phenylpyrrolidin-3-yl)amino]methylidene]amino]ethyl]acetamide
CID 111909163
N-ethyl-4-[[[ethylamino-[(1-phenylpyrrolidin-3-yl)amino]methylidene]amino]methyl]benzamide;hydroiodide
CID 111909234
1-cyclopentyl-3-ethyl-2-[(1-phenylpyrrolidin-3-yl)methyl]guanidine
CID 110991739
N-cyclohexyl-2-[[[(1-cyclopentylpyrrolidin-3-yl)amino]-(ethylamino)methylidene]amino]acetamide;hydroiodide
CID 111919002
N-benzyl-N-ethyl-2-[[ethylamino-[(1-phenylpyrrolidin-3-yl)amino]methylidene]amino]acetamide;hydroiodide
CID 111909580
N-[2-[[ethylamino-[(1-phenylpyrrolidin-3-yl)amino]methylidene]amino]ethyl]-2-methylpropanamide;hydroiodide
CID 111910648

Frequently Asked Questions

What is the IUPAC name of N-cyclohexyl-2-[[ethylamino-[(1-phenylpyrrolidin-3-yl)amino]methylidene]amino]acetamide;hydroiodide?
The IUPAC name of N-cyclohexyl-2-[[ethylamino-[(1-phenylpyrrolidin-3-yl)amino]methylidene]amino]acetamide;hydroiodide (CID 111909552) is N-cyclohexyl-2-[[ethylamino-[(1-phenylpyrrolidin-3-yl)amino]methylidene]amino]acetamide;hydroiodide.
What is the SMILES notation for N-cyclohexyl-2-[[ethylamino-[(1-phenylpyrrolidin-3-yl)amino]methylidene]amino]acetamide;hydroiodide?
The canonical SMILES for N-cyclohexyl-2-[[ethylamino-[(1-phenylpyrrolidin-3-yl)amino]methylidene]amino]acetamide;hydroiodide is CCN/C(=N\CC(=O)NC1CCCCC1)NC1CCN(c2ccccc2)C1.I.
What is the InChIKey of N-cyclohexyl-2-[[ethylamino-[(1-phenylpyrrolidin-3-yl)amino]methylidene]amino]acetamide;hydroiodide?
The InChIKey is SWKOGKMUNATWKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H33N5O.HI/c1-2-22-21(23-15-20(27)24-17-9-5-3-6-10-17)25-18-13-14-26(16-18)19-11-7-4-8-12-19;/h4,7-8,11-12,17-18H,2-3,5-6,9-10,13-16H2,1H3,(H,24,27)(H2,22,23,25);1H.
What are the key properties of N-cyclohexyl-2-[[ethylamino-[(1-phenylpyrrolidin-3-yl)amino]methylidene]amino]acetamide;hydroiodide?
N-cyclohexyl-2-[[ethylamino-[(1-phenylpyrrolidin-3-yl)amino]methylidene]amino]acetamide;hydroiodide has a molecular weight of 499.44 g/mol, XLogP of 2.89, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclohexyl-2-[[ethylamino-[(1-phenylpyrrolidin-3-yl)amino]methylidene]amino]acetamide;hydroiodide is sourced from PubChem (CID 111909552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).