tert-butyl N-[2-[[ethylamino-[(1-propylpiperidin-4-yl)amino]methylidene]amino]-1-phenylethyl]carbamate;hydroiodide

C24H42IN5O2 — CID 111760340

IUPACtert-butyl N-[2-[[ethylamino-[(1-propylpiperidin-4-yl)amino]methylidene]amino]-1-phenylethyl]carbamate;hydroiodide
SMILESCCCN1CCC(N/C(=N/CC(NC(=O)OC(C)(C)C)c2ccccc2)NCC)CC1.I
InChIInChI=1S/C24H41N5O2.HI/c1-6-15-29-16-13-20(14-17-29)27-22(25-7-2)26-18-21(19-11-9-8-10-12-19)28-23(30)31-24(3,4)5;/h8-12,20-21H,6-7,13-18H2,1-5H3,(H,28,30)(H2,25,26,27);1H
InChIKeyWWVJFRYPQUMZBR-UHFFFAOYSA-N
MW559.54 g/mol
LogP4.30
Rot. Bonds8

About tert-butyl N-[2-[[ethylamino-[(1-propylpiperidin-4-yl)amino]methylidene]amino]-1-phenylethyl]carbamate;hydroiodide

tert-butyl N-[2-[[ethylamino-[(1-propylpiperidin-4-yl)amino]methylidene]amino]-1-phenylethyl]carbamate;hydroiodide (PubChem CID 111760340) has the molecular formula C24H42IN5O2 and a molecular weight of 559.54 g/mol. Its IUPAC name is tert-butyl N-[2-[[ethylamino-[(1-propylpiperidin-4-yl)amino]methylidene]amino]-1-phenylethyl]carbamate;hydroiodide.

Molecular Properties

Compound Nametert-butyl N-[2-[[ethylamino-[(1-propylpiperidin-4-yl)amino]methylidene]amino]-1-phenylethyl]carbamate;hydroiodide
PubChem CID111760340
Molecular FormulaC24H42IN5O2
Molecular Weight559.54 g/mol
Exact Mass559.24
IUPAC Nametert-butyl N-[2-[[ethylamino-[(1-propylpiperidin-4-yl)amino]methylidene]amino]-1-phenylethyl]carbamate;hydroiodide
SMILESCCCN1CCC(N/C(=N/CC(NC(=O)OC(C)(C)C)c2ccccc2)NCC)CC1.I
InChIInChI=1S/C24H41N5O2.HI/c1-6-15-29-16-13-20(14-17-29)27-22(25-7-2)26-18-21(19-11-9-8-10-12-19)28-23(30)31-24(3,4)5;/h8-12,20-21H,6-7,13-18H2,1-5H3,(H,28,30)(H2,25,26,27);1H
InChIKeyWWVJFRYPQUMZBR-UHFFFAOYSA-N
XLogP4.30
TPSA77.99 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500559.54
LogP ≤ 54.30
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'}

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Related Compounds

tert-butyl N-[2-[[ethylamino-[(1-propylpiperidin-4-yl)amino]methylidene]amino]ethyl]carbamate;hydroiodide
CID 111019948
tert-butyl N-[2-[[ethylamino-[(1-propylpiperidin-4-yl)amino]methylidene]amino]ethyl]carbamate
CID 111019949
2-[2-(dimethylamino)-2-phenylethyl]-1-ethyl-3-(1-propylpiperidin-4-yl)guanidine;hydroiodide
CID 111018500
1-ethyl-2-(3-morpholin-4-yl-3-oxo-2-phenylpropyl)-3-(1-propylpiperidin-4-yl)guanidine;hydroiodide
CID 111019344
tert-butyl N-[2-[[ethylamino-(prop-2-enylamino)methylidene]amino]-1-phenylethyl]carbamate
CID 111759361
2-[2-(3-chlorophenyl)-2-methoxyethyl]-1-ethyl-3-(1-propylpiperidin-4-yl)guanidine;hydroiodide
CID 111499950
tert-butyl N-[2-[(N-cyclopentyl-N'-methylcarbamimidoyl)amino]-1-phenylethyl]carbamate;hydroiodide
CID 111759588
tert-butyl N-[4-[[N'-[2-(2-chlorophenyl)-2-hydroxyethyl]-N-ethylcarbamimidoyl]amino]cyclohexyl]carbamate
CID 111993307
1-ethyl-2-(2-hydroxy-3-phenylmethoxypropyl)-3-(1-propylpiperidin-4-yl)guanidine
CID 111017379
1-ethyl-2-[2-(2-methoxyphenoxy)propyl]-3-(1-propylpiperidin-4-yl)guanidine;hydroiodide
CID 111502868
1-ethyl-2-(3-phenoxypropyl)-3-(1-propylpiperidin-4-yl)guanidine;hydroiodide
CID 111018552
tert-butyl 3-[[[ethylamino-[(1-propylpiperidin-4-yl)amino]methylidene]amino]methyl]piperidine-1-carboxylate;hydroiodide
CID 111017238

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[[ethylamino-[(1-propylpiperidin-4-yl)amino]methylidene]amino]-1-phenylethyl]carbamate;hydroiodide?
The IUPAC name of tert-butyl N-[2-[[ethylamino-[(1-propylpiperidin-4-yl)amino]methylidene]amino]-1-phenylethyl]carbamate;hydroiodide (CID 111760340) is tert-butyl N-[2-[[ethylamino-[(1-propylpiperidin-4-yl)amino]methylidene]amino]-1-phenylethyl]carbamate;hydroiodide.
What is the SMILES notation for tert-butyl N-[2-[[ethylamino-[(1-propylpiperidin-4-yl)amino]methylidene]amino]-1-phenylethyl]carbamate;hydroiodide?
The canonical SMILES for tert-butyl N-[2-[[ethylamino-[(1-propylpiperidin-4-yl)amino]methylidene]amino]-1-phenylethyl]carbamate;hydroiodide is CCCN1CCC(N/C(=N/CC(NC(=O)OC(C)(C)C)c2ccccc2)NCC)CC1.I.
What is the InChIKey of tert-butyl N-[2-[[ethylamino-[(1-propylpiperidin-4-yl)amino]methylidene]amino]-1-phenylethyl]carbamate;hydroiodide?
The InChIKey is WWVJFRYPQUMZBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H41N5O2.HI/c1-6-15-29-16-13-20(14-17-29)27-22(25-7-2)26-18-21(19-11-9-8-10-12-19)28-23(30)31-24(3,4)5;/h8-12,20-21H,6-7,13-18H2,1-5H3,(H,28,30)(H2,25,26,27);1H.
What are the key properties of tert-butyl N-[2-[[ethylamino-[(1-propylpiperidin-4-yl)amino]methylidene]amino]-1-phenylethyl]carbamate;hydroiodide?
tert-butyl N-[2-[[ethylamino-[(1-propylpiperidin-4-yl)amino]methylidene]amino]-1-phenylethyl]carbamate;hydroiodide has a molecular weight of 559.54 g/mol, XLogP of 4.30, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[[ethylamino-[(1-propylpiperidin-4-yl)amino]methylidene]amino]-1-phenylethyl]carbamate;hydroiodide is sourced from PubChem (CID 111760340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).