ethyl N-[1-cyclopropyl-2-[[ethylamino-[(4-hydroxycyclohexyl)amino]methylidene]amino]ethyl]carbamate;hydroiodide

C17H33IN4O3 — CID 111979000

IUPACethyl N-[1-cyclopropyl-2-[[ethylamino-[(4-hydroxycyclohexyl)amino]methylidene]amino]ethyl]carbamate;hydroiodide
SMILESCCN/C(=N\CC(NC(=O)OCC)C1CC1)NC1CCC(O)CC1.I
InChIInChI=1S/C17H32N4O3.HI/c1-3-18-16(20-13-7-9-14(22)10-8-13)19-11-15(12-5-6-12)21-17(23)24-4-2;/h12-15,22H,3-11H2,1-2H3,(H,21,23)(H2,18,19,20);1H
InChIKeyMFNWASBCUJYAMF-UHFFFAOYSA-N
MW468.38 g/mol
LogP1.99
Rot. Bonds7

About ethyl N-[1-cyclopropyl-2-[[ethylamino-[(4-hydroxycyclohexyl)amino]methylidene]amino]ethyl]carbamate;hydroiodide

ethyl N-[1-cyclopropyl-2-[[ethylamino-[(4-hydroxycyclohexyl)amino]methylidene]amino]ethyl]carbamate;hydroiodide (PubChem CID 111979000) has the molecular formula C17H33IN4O3 and a molecular weight of 468.38 g/mol. Its IUPAC name is ethyl N-[1-cyclopropyl-2-[[ethylamino-[(4-hydroxycyclohexyl)amino]methylidene]amino]ethyl]carbamate;hydroiodide.

Molecular Properties

Compound Nameethyl N-[1-cyclopropyl-2-[[ethylamino-[(4-hydroxycyclohexyl)amino]methylidene]amino]ethyl]carbamate;hydroiodide
PubChem CID111979000
Molecular FormulaC17H33IN4O3
Molecular Weight468.38 g/mol
Exact Mass468.16
IUPAC Nameethyl N-[1-cyclopropyl-2-[[ethylamino-[(4-hydroxycyclohexyl)amino]methylidene]amino]ethyl]carbamate;hydroiodide
SMILESCCN/C(=N\CC(NC(=O)OCC)C1CC1)NC1CCC(O)CC1.I
InChIInChI=1S/C17H32N4O3.HI/c1-3-18-16(20-13-7-9-14(22)10-8-13)19-11-15(12-5-6-12)21-17(23)24-4-2;/h12-15,22H,3-11H2,1-2H3,(H,21,23)(H2,18,19,20);1H
InChIKeyMFNWASBCUJYAMF-UHFFFAOYSA-N
XLogP1.99
TPSA94.98 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.38
LogP ≤ 51.99
H-Bond Donors ≤ 54
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'}

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Related Compounds

ethyl N-[2-[[(cyclopentylamino)-(ethylamino)methylidene]amino]-1-cyclopropylethyl]carbamate
CID 111826638
ethyl N-[2-[[amino(propylamino)methylidene]amino]-1-cyclopropylethyl]carbamate;hydroiodide
CID 111812432
1-ethyl-2-(2-ethylbutyl)-3-(4-hydroxycyclohexyl)guanidine
CID 111979471
ethyl N-[2-[[amino-(hexylamino)methylidene]amino]-1-cyclopropylethyl]carbamate;hydroiodide
CID 111812446
2-[2-(diethylamino)propyl]-1-ethyl-3-(4-hydroxycyclohexyl)guanidine
CID 111190048
3-[[ethylamino-[(4-hydroxycyclohexyl)amino]methylidene]amino]-N,N-dimethylpropanamide;hydroiodide
CID 111190417
2-[2-(dimethylamino)-2-(4-methylphenyl)ethyl]-1-ethyl-3-(4-hydroxycyclohexyl)guanidine;hydroiodide
CID 111189717
ethyl N-[1-cyclopropyl-2-[[N-ethyl-N'-(2-phenylpropyl)carbamimidoyl]amino]ethyl]carbamate
CID 111830811
1-ethyl-3-(4-hydroxycyclohexyl)-2-(2-propylhexyl)guanidine;hydroiodide
CID 111979226
N-tert-butyl-2-[[ethylamino-[(4-hydroxycyclohexyl)amino]methylidene]amino]acetamide;hydroiodide
CID 111189663
ethyl N-[1-cyclopropyl-2-[[N-ethyl-N'-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]carbamimidoyl]amino]ethyl]carbamate;hydroiodide
CID 111826958
ethyl N-[1-cyclopropyl-2-[[N-ethyl-N'-[(4-fluorophenyl)methyl]carbamimidoyl]amino]ethyl]carbamate;hydroiodide
CID 111829138

Frequently Asked Questions

What is the IUPAC name of ethyl N-[1-cyclopropyl-2-[[ethylamino-[(4-hydroxycyclohexyl)amino]methylidene]amino]ethyl]carbamate;hydroiodide?
The IUPAC name of ethyl N-[1-cyclopropyl-2-[[ethylamino-[(4-hydroxycyclohexyl)amino]methylidene]amino]ethyl]carbamate;hydroiodide (CID 111979000) is ethyl N-[1-cyclopropyl-2-[[ethylamino-[(4-hydroxycyclohexyl)amino]methylidene]amino]ethyl]carbamate;hydroiodide.
What is the SMILES notation for ethyl N-[1-cyclopropyl-2-[[ethylamino-[(4-hydroxycyclohexyl)amino]methylidene]amino]ethyl]carbamate;hydroiodide?
The canonical SMILES for ethyl N-[1-cyclopropyl-2-[[ethylamino-[(4-hydroxycyclohexyl)amino]methylidene]amino]ethyl]carbamate;hydroiodide is CCN/C(=N\CC(NC(=O)OCC)C1CC1)NC1CCC(O)CC1.I.
What is the InChIKey of ethyl N-[1-cyclopropyl-2-[[ethylamino-[(4-hydroxycyclohexyl)amino]methylidene]amino]ethyl]carbamate;hydroiodide?
The InChIKey is MFNWASBCUJYAMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H32N4O3.HI/c1-3-18-16(20-13-7-9-14(22)10-8-13)19-11-15(12-5-6-12)21-17(23)24-4-2;/h12-15,22H,3-11H2,1-2H3,(H,21,23)(H2,18,19,20);1H.
What are the key properties of ethyl N-[1-cyclopropyl-2-[[ethylamino-[(4-hydroxycyclohexyl)amino]methylidene]amino]ethyl]carbamate;hydroiodide?
ethyl N-[1-cyclopropyl-2-[[ethylamino-[(4-hydroxycyclohexyl)amino]methylidene]amino]ethyl]carbamate;hydroiodide has a molecular weight of 468.38 g/mol, XLogP of 1.99, 7 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-[1-cyclopropyl-2-[[ethylamino-[(4-hydroxycyclohexyl)amino]methylidene]amino]ethyl]carbamate;hydroiodide is sourced from PubChem (CID 111979000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).