N-ethyl-3-[[[ethylamino-[(3R)-3-hydroxypyrrolidin-1-yl]methylidene]amino]methyl]benzamide;hydroiodide

C17H27IN4O2 — CID 111550813

IUPACN-ethyl-3-[[[ethylamino-[(3R)-3-hydroxypyrrolidin-1-yl]methylidene]amino]methyl]benzamide;hydroiodide
SMILESCCNC(=O)c1cccc(C/N=C(\NCC)N2CC[C@@H](O)C2)c1.I
InChIInChI=1S/C17H26N4O2.HI/c1-3-18-16(23)14-7-5-6-13(10-14)11-20-17(19-4-2)21-9-8-15(22)12-21;/h5-7,10,15,22H,3-4,8-9,11-12H2,1-2H3,(H,18,23)(H,19,20);1H/t15-;/m1./s1
InChIKeyMJASSSILSMWWBT-XFULWGLBSA-N
MW446.33 g/mol
LogP1.59
Rot. Bonds5

About N-ethyl-3-[[[ethylamino-[(3R)-3-hydroxypyrrolidin-1-yl]methylidene]amino]methyl]benzamide;hydroiodide

N-ethyl-3-[[[ethylamino-[(3R)-3-hydroxypyrrolidin-1-yl]methylidene]amino]methyl]benzamide;hydroiodide (PubChem CID 111550813) has the molecular formula C17H27IN4O2 and a molecular weight of 446.33 g/mol. Its IUPAC name is N-ethyl-3-[[[ethylamino-[(3R)-3-hydroxypyrrolidin-1-yl]methylidene]amino]methyl]benzamide;hydroiodide.

Molecular Properties

Compound NameN-ethyl-3-[[[ethylamino-[(3R)-3-hydroxypyrrolidin-1-yl]methylidene]amino]methyl]benzamide;hydroiodide
PubChem CID111550813
Molecular FormulaC17H27IN4O2
Molecular Weight446.33 g/mol
Exact Mass446.12
IUPAC NameN-ethyl-3-[[[ethylamino-[(3R)-3-hydroxypyrrolidin-1-yl]methylidene]amino]methyl]benzamide;hydroiodide
SMILESCCNC(=O)c1cccc(C/N=C(\NCC)N2CC[C@@H](O)C2)c1.I
InChIInChI=1S/C17H26N4O2.HI/c1-3-18-16(23)14-7-5-6-13(10-14)11-20-17(19-4-2)21-9-8-15(22)12-21;/h5-7,10,15,22H,3-4,8-9,11-12H2,1-2H3,(H,18,23)(H,19,20);1H/t15-;/m1./s1
InChIKeyMJASSSILSMWWBT-XFULWGLBSA-N
XLogP1.59
TPSA76.96 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.33
LogP ≤ 51.59
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-ethyl-3-[[[ethylamino-(3-methylpiperidin-1-yl)methylidene]amino]methyl]benzamide
CID 111143934
N-ethyl-3-[[[ethylamino-(3-phenylpyrrolidin-1-yl)methylidene]amino]methyl]benzamide
CID 111723799
3-[[[1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl(ethylamino)methylidene]amino]methyl]-N-ethylbenzamide;hydroiodide
CID 109441930
methyl 1-[N-ethyl-N'-[[3-(ethylcarbamoyl)phenyl]methyl]carbamimidoyl]piperidine-4-carboxylate
CID 111253537
(3R)-N'-[(3-bromophenyl)methyl]-N-ethyl-3-hydroxypyrrolidine-1-carboximidamide
CID 111550180
3-bromo-N-[2-[[ethylamino-[(3R)-3-hydroxypyrrolidin-1-yl]methylidene]amino]ethyl]benzamide;hydroiodide
CID 111551205
3-[[[(3-benzylpyrrolidin-1-yl)-(ethylamino)methylidene]amino]methyl]-N-methylbenzamide;hydroiodide
CID 111724768
3-[[[ethylamino-(4-methylpiperidin-1-yl)methylidene]amino]methyl]-N-propylbenzamide
CID 111212019
(3R)-N-ethyl-3-hydroxy-N'-[[3-(phenylmethoxymethyl)phenyl]methyl]pyrrolidine-1-carboximidamide;hydroiodide
CID 111551273
3-bromo-N-[3-[[ethylamino-[(3R)-3-hydroxypyrrolidin-1-yl]methylidene]amino]propyl]benzamide;hydroiodide
CID 111550533
N-[2-(dimethylamino)ethyl]-3-[[[ethylamino-[3-(2-methylpropyl)pyrrolidin-1-yl]methylidene]amino]methyl]benzamide;hydroiodide
CID 111734854
4-[[[ethylamino-[(3R)-3-hydroxypyrrolidin-1-yl]methylidene]amino]methyl]-N,N-dimethylbenzamide
CID 111550194

Frequently Asked Questions

What is the IUPAC name of N-ethyl-3-[[[ethylamino-[(3R)-3-hydroxypyrrolidin-1-yl]methylidene]amino]methyl]benzamide;hydroiodide?
The IUPAC name of N-ethyl-3-[[[ethylamino-[(3R)-3-hydroxypyrrolidin-1-yl]methylidene]amino]methyl]benzamide;hydroiodide (CID 111550813) is N-ethyl-3-[[[ethylamino-[(3R)-3-hydroxypyrrolidin-1-yl]methylidene]amino]methyl]benzamide;hydroiodide.
What is the SMILES notation for N-ethyl-3-[[[ethylamino-[(3R)-3-hydroxypyrrolidin-1-yl]methylidene]amino]methyl]benzamide;hydroiodide?
The canonical SMILES for N-ethyl-3-[[[ethylamino-[(3R)-3-hydroxypyrrolidin-1-yl]methylidene]amino]methyl]benzamide;hydroiodide is CCNC(=O)c1cccc(C/N=C(\NCC)N2CC[C@@H](O)C2)c1.I.
What is the InChIKey of N-ethyl-3-[[[ethylamino-[(3R)-3-hydroxypyrrolidin-1-yl]methylidene]amino]methyl]benzamide;hydroiodide?
The InChIKey is MJASSSILSMWWBT-XFULWGLBSA-N. The full InChI is InChI=1S/C17H26N4O2.HI/c1-3-18-16(23)14-7-5-6-13(10-14)11-20-17(19-4-2)21-9-8-15(22)12-21;/h5-7,10,15,22H,3-4,8-9,11-12H2,1-2H3,(H,18,23)(H,19,20);1H/t15-;/m1./s1.
What are the key properties of N-ethyl-3-[[[ethylamino-[(3R)-3-hydroxypyrrolidin-1-yl]methylidene]amino]methyl]benzamide;hydroiodide?
N-ethyl-3-[[[ethylamino-[(3R)-3-hydroxypyrrolidin-1-yl]methylidene]amino]methyl]benzamide;hydroiodide has a molecular weight of 446.33 g/mol, XLogP of 1.59, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-3-[[[ethylamino-[(3R)-3-hydroxypyrrolidin-1-yl]methylidene]amino]methyl]benzamide;hydroiodide is sourced from PubChem (CID 111550813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).