N-cyclohexyl-2-[[ethylamino-[[1-(4-methylphenyl)pyrrolidin-3-yl]amino]methylidene]amino]acetamide

C22H35N5O — CID 111923737

IUPACN-cyclohexyl-2-[[ethylamino-[[1-(4-methylphenyl)pyrrolidin-3-yl]amino]methylidene]amino]acetamide
SMILESCCN/C(=N\CC(=O)NC1CCCCC1)NC1CCN(c2ccc(C)cc2)C1
InChIInChI=1S/C22H35N5O/c1-3-23-22(24-15-21(28)25-18-7-5-4-6-8-18)26-19-13-14-27(16-19)20-11-9-17(2)10-12-20/h9-12,18-19H,3-8,13-16H2,1-2H3,(H,25,28)(H2,23,24,26)
InChIKeyDZBJGZYIUXIUHC-UHFFFAOYSA-N
MW385.56 g/mol
LogP2.58
Rot. Bonds6

About N-cyclohexyl-2-[[ethylamino-[[1-(4-methylphenyl)pyrrolidin-3-yl]amino]methylidene]amino]acetamide

N-cyclohexyl-2-[[ethylamino-[[1-(4-methylphenyl)pyrrolidin-3-yl]amino]methylidene]amino]acetamide (PubChem CID 111923737) has the molecular formula C22H35N5O and a molecular weight of 385.56 g/mol. Its IUPAC name is N-cyclohexyl-2-[[ethylamino-[[1-(4-methylphenyl)pyrrolidin-3-yl]amino]methylidene]amino]acetamide.

Molecular Properties

Compound NameN-cyclohexyl-2-[[ethylamino-[[1-(4-methylphenyl)pyrrolidin-3-yl]amino]methylidene]amino]acetamide
PubChem CID111923737
Molecular FormulaC22H35N5O
Molecular Weight385.56 g/mol
Exact Mass385.28
IUPAC NameN-cyclohexyl-2-[[ethylamino-[[1-(4-methylphenyl)pyrrolidin-3-yl]amino]methylidene]amino]acetamide
SMILESCCN/C(=N\CC(=O)NC1CCCCC1)NC1CCN(c2ccc(C)cc2)C1
InChIInChI=1S/C22H35N5O/c1-3-23-22(24-15-21(28)25-18-7-5-4-6-8-18)26-19-13-14-27(16-19)20-11-9-17(2)10-12-20/h9-12,18-19H,3-8,13-16H2,1-2H3,(H,25,28)(H2,23,24,26)
InChIKeyDZBJGZYIUXIUHC-UHFFFAOYSA-N
XLogP2.58
TPSA68.76 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.56
LogP ≤ 52.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

N-cyclohexyl-2-[[ethylamino-[(1-phenylpyrrolidin-3-yl)amino]methylidene]amino]acetamide;hydroiodide
CID 111909552
N-benzyl-2-[[ethylamino-[[1-(4-methylphenyl)pyrrolidin-3-yl]amino]methylidene]amino]acetamide;hydroiodide
CID 111923768
2-(cyclopropylmethyl)-1-ethyl-3-[1-(4-methylphenyl)pyrrolidin-3-yl]guanidine
CID 111923625
1-ethyl-3-[1-(4-methylphenyl)pyrrolidin-3-yl]-2-(2-methylsulfonylethyl)guanidine
CID 111923909
N-[2-[[ethylamino-[[1-(4-methylphenyl)pyrrolidin-3-yl]amino]methylidene]amino]ethyl]cyclopropanecarboxamide
CID 111924177
N-cyclohexyl-2-[[[[1-[2-(difluoromethoxy)phenyl]pyrrolidin-3-yl]amino]-(ethylamino)methylidene]amino]acetamide
CID 111921655
1-ethyl-2-[(1-hydroxycyclopentyl)methyl]-3-[1-(4-methylphenyl)pyrrolidin-3-yl]guanidine
CID 111995405
N-cyclohexyl-2-[[[(1-cyclopentylpyrrolidin-3-yl)amino]-(ethylamino)methylidene]amino]acetamide;hydroiodide
CID 111919002
2-[(1,1-dioxothiolan-3-yl)methyl]-1-ethyl-3-[1-(4-methylphenyl)pyrrolidin-3-yl]guanidine;hydroiodide
CID 111924074
ethyl 4-[[N'-[2-(cyclohexylamino)-2-oxoethyl]-N-ethylcarbamimidoyl]amino]piperidine-1-carboxylate
CID 111329714
1-ethyl-3-[1-(4-methylphenyl)pyrrolidin-3-yl]-2-[(1-methylpyrrolidin-3-yl)methyl]guanidine;hydroiodide
CID 111924048
1-ethyl-2-[(1-ethylpyrrolidin-2-yl)methyl]-3-[1-(4-methylphenyl)pyrrolidin-3-yl]guanidine;hydroiodide
CID 111923590

Frequently Asked Questions

What is the IUPAC name of N-cyclohexyl-2-[[ethylamino-[[1-(4-methylphenyl)pyrrolidin-3-yl]amino]methylidene]amino]acetamide?
The IUPAC name of N-cyclohexyl-2-[[ethylamino-[[1-(4-methylphenyl)pyrrolidin-3-yl]amino]methylidene]amino]acetamide (CID 111923737) is N-cyclohexyl-2-[[ethylamino-[[1-(4-methylphenyl)pyrrolidin-3-yl]amino]methylidene]amino]acetamide.
What is the SMILES notation for N-cyclohexyl-2-[[ethylamino-[[1-(4-methylphenyl)pyrrolidin-3-yl]amino]methylidene]amino]acetamide?
The canonical SMILES for N-cyclohexyl-2-[[ethylamino-[[1-(4-methylphenyl)pyrrolidin-3-yl]amino]methylidene]amino]acetamide is CCN/C(=N\CC(=O)NC1CCCCC1)NC1CCN(c2ccc(C)cc2)C1.
What is the InChIKey of N-cyclohexyl-2-[[ethylamino-[[1-(4-methylphenyl)pyrrolidin-3-yl]amino]methylidene]amino]acetamide?
The InChIKey is DZBJGZYIUXIUHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H35N5O/c1-3-23-22(24-15-21(28)25-18-7-5-4-6-8-18)26-19-13-14-27(16-19)20-11-9-17(2)10-12-20/h9-12,18-19H,3-8,13-16H2,1-2H3,(H,25,28)(H2,23,24,26).
What are the key properties of N-cyclohexyl-2-[[ethylamino-[[1-(4-methylphenyl)pyrrolidin-3-yl]amino]methylidene]amino]acetamide?
N-cyclohexyl-2-[[ethylamino-[[1-(4-methylphenyl)pyrrolidin-3-yl]amino]methylidene]amino]acetamide has a molecular weight of 385.56 g/mol, XLogP of 2.58, 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-(4-methylphenyl)pyrrolidin-3-yl]amino]methylidene]amino]acetamide is sourced from PubChem (CID 111923737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).