ethyl N-[1-[[amino-[(1-ethylpyrrolidin-2-yl)methylamino]methylidene]amino]-4-methylpentan-2-yl]carbamate;hydroiodide

C17H36IN5O2 — CID 111069589

IUPACethyl N-[1-[[amino-[(1-ethylpyrrolidin-2-yl)methylamino]methylidene]amino]-4-methylpentan-2-yl]carbamate;hydroiodide
SMILESCCOC(=O)NC(C/N=C(\N)NCC1CCCN1CC)CC(C)C.I
InChIInChI=1S/C17H35N5O2.HI/c1-5-22-9-7-8-15(22)12-20-16(18)19-11-14(10-13(3)4)21-17(23)24-6-2;/h13-15H,5-12H2,1-4H3,(H,21,23)(H3,18,19,20);1H
InChIKeyMYHQLURYXUYUBE-UHFFFAOYSA-N
MW469.41 g/mol
LogP2.15
Rot. Bonds9

About ethyl N-[1-[[amino-[(1-ethylpyrrolidin-2-yl)methylamino]methylidene]amino]-4-methylpentan-2-yl]carbamate;hydroiodide

ethyl N-[1-[[amino-[(1-ethylpyrrolidin-2-yl)methylamino]methylidene]amino]-4-methylpentan-2-yl]carbamate;hydroiodide (PubChem CID 111069589) has the molecular formula C17H36IN5O2 and a molecular weight of 469.41 g/mol. Its IUPAC name is ethyl N-[1-[[amino-[(1-ethylpyrrolidin-2-yl)methylamino]methylidene]amino]-4-methylpentan-2-yl]carbamate;hydroiodide.

Molecular Properties

Compound Nameethyl N-[1-[[amino-[(1-ethylpyrrolidin-2-yl)methylamino]methylidene]amino]-4-methylpentan-2-yl]carbamate;hydroiodide
PubChem CID111069589
Molecular FormulaC17H36IN5O2
Molecular Weight469.41 g/mol
Exact Mass469.19
IUPAC Nameethyl N-[1-[[amino-[(1-ethylpyrrolidin-2-yl)methylamino]methylidene]amino]-4-methylpentan-2-yl]carbamate;hydroiodide
SMILESCCOC(=O)NC(C/N=C(\N)NCC1CCCN1CC)CC(C)C.I
InChIInChI=1S/C17H35N5O2.HI/c1-5-22-9-7-8-15(22)12-20-16(18)19-11-14(10-13(3)4)21-17(23)24-6-2;/h13-15H,5-12H2,1-4H3,(H,21,23)(H3,18,19,20);1H
InChIKeyMYHQLURYXUYUBE-UHFFFAOYSA-N
XLogP2.15
TPSA91.98 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.41
LogP ≤ 52.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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'}

Analyze ethyl N-[1-[[amino-[(1-ethylpyrrolidin-2-yl)methylamino]methylidene]amino]-4-methylpentan-2-yl]carbamate;hydroiodide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl N-[1-[[ethylamino-[(1-ethylpyrrolidin-2-yl)methylamino]methylidene]amino]-4-methylpentan-2-yl]carbamate;hydroiodide
CID 111263028
ethyl N-[4-methyl-1-[[N'-(2-methylpropyl)carbamimidoyl]amino]pentan-2-yl]carbamate;hydroiodide
CID 111069549
2-[[amino-[(1-ethylpyrrolidin-2-yl)methylamino]methylidene]amino]-N-propylacetamide
CID 111032192
ethyl N-[1-(diaminomethylideneamino)-4-methylpentan-2-yl]carbamate
CID 110927322
2-[4-(dimethylamino)-2-ethoxybutyl]-1-[(1-ethylpyrrolidin-2-yl)methyl]guanidine
CID 111975291
tert-butyl N-[1-[[amino-[(1-ethylpyrrolidin-2-yl)methylamino]methylidene]amino]-2-methylpropan-2-yl]carbamate;hydroiodide
CID 111757718
1-[(1-ethylpyrrolidin-2-yl)methyl]-2-(2-methoxy-2-phenylethyl)guanidine;hydroiodide
CID 111043621
1-[(1-ethylpyrrolidin-2-yl)methyl]-2-[2-(4-methyl-1,3-thiazol-2-yl)propyl]guanidine;hydroiodide
CID 110032561
1-[(1-ethylpyrrolidin-2-yl)methyl]-2-[(1-propan-2-ylcyclopropyl)methyl]guanidine
CID 111970324
ethyl N-[1-[[ethylamino-[(2-methylcyclopropyl)amino]methylidene]amino]-4-methylpentan-2-yl]carbamate;hydroiodide
CID 111963608
ethyl N-[1-[[[2-(cyclopropanecarbonylamino)ethylamino]-(ethylamino)methylidene]amino]-4-methylpentan-2-yl]carbamate
CID 111928394
1-[(1-ethylpyrrolidin-2-yl)methyl]-2-[[2-(4-methylpentan-2-yloxy)-4-pyridinyl]methyl]guanidine
CID 111808164

Frequently Asked Questions

What is the IUPAC name of ethyl N-[1-[[amino-[(1-ethylpyrrolidin-2-yl)methylamino]methylidene]amino]-4-methylpentan-2-yl]carbamate;hydroiodide?
The IUPAC name of ethyl N-[1-[[amino-[(1-ethylpyrrolidin-2-yl)methylamino]methylidene]amino]-4-methylpentan-2-yl]carbamate;hydroiodide (CID 111069589) is ethyl N-[1-[[amino-[(1-ethylpyrrolidin-2-yl)methylamino]methylidene]amino]-4-methylpentan-2-yl]carbamate;hydroiodide.
What is the SMILES notation for ethyl N-[1-[[amino-[(1-ethylpyrrolidin-2-yl)methylamino]methylidene]amino]-4-methylpentan-2-yl]carbamate;hydroiodide?
The canonical SMILES for ethyl N-[1-[[amino-[(1-ethylpyrrolidin-2-yl)methylamino]methylidene]amino]-4-methylpentan-2-yl]carbamate;hydroiodide is CCOC(=O)NC(C/N=C(\N)NCC1CCCN1CC)CC(C)C.I.
What is the InChIKey of ethyl N-[1-[[amino-[(1-ethylpyrrolidin-2-yl)methylamino]methylidene]amino]-4-methylpentan-2-yl]carbamate;hydroiodide?
The InChIKey is MYHQLURYXUYUBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H35N5O2.HI/c1-5-22-9-7-8-15(22)12-20-16(18)19-11-14(10-13(3)4)21-17(23)24-6-2;/h13-15H,5-12H2,1-4H3,(H,21,23)(H3,18,19,20);1H.
What are the key properties of ethyl N-[1-[[amino-[(1-ethylpyrrolidin-2-yl)methylamino]methylidene]amino]-4-methylpentan-2-yl]carbamate;hydroiodide?
ethyl N-[1-[[amino-[(1-ethylpyrrolidin-2-yl)methylamino]methylidene]amino]-4-methylpentan-2-yl]carbamate;hydroiodide has a molecular weight of 469.41 g/mol, XLogP of 2.15, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-[1-[[amino-[(1-ethylpyrrolidin-2-yl)methylamino]methylidene]amino]-4-methylpentan-2-yl]carbamate;hydroiodide is sourced from PubChem (CID 111069589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).