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

C18H38IN5O2 — CID 111019948

IUPACtert-butyl N-[2-[[ethylamino-[(1-propylpiperidin-4-yl)amino]methylidene]amino]ethyl]carbamate;hydroiodide
SMILESCCCN1CCC(N/C(=N/CCNC(=O)OC(C)(C)C)NCC)CC1.I
InChIInChI=1S/C18H37N5O2.HI/c1-6-12-23-13-8-15(9-14-23)22-16(19-7-2)20-10-11-21-17(24)25-18(3,4)5;/h15H,6-14H2,1-5H3,(H,21,24)(H2,19,20,22);1H
InChIKeyMROFBOAVFUSQBH-UHFFFAOYSA-N
MW483.44 g/mol
LogP2.56
Rot. Bonds7

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

tert-butyl N-[2-[[ethylamino-[(1-propylpiperidin-4-yl)amino]methylidene]amino]ethyl]carbamate;hydroiodide (PubChem CID 111019948) has the molecular formula C18H38IN5O2 and a molecular weight of 483.44 g/mol. Its IUPAC name is tert-butyl N-[2-[[ethylamino-[(1-propylpiperidin-4-yl)amino]methylidene]amino]ethyl]carbamate;hydroiodide.

Molecular Properties

Compound Nametert-butyl N-[2-[[ethylamino-[(1-propylpiperidin-4-yl)amino]methylidene]amino]ethyl]carbamate;hydroiodide
PubChem CID111019948
Molecular FormulaC18H38IN5O2
Molecular Weight483.44 g/mol
Exact Mass483.21
IUPAC Nametert-butyl N-[2-[[ethylamino-[(1-propylpiperidin-4-yl)amino]methylidene]amino]ethyl]carbamate;hydroiodide
SMILESCCCN1CCC(N/C(=N/CCNC(=O)OC(C)(C)C)NCC)CC1.I
InChIInChI=1S/C18H37N5O2.HI/c1-6-12-23-13-8-15(9-14-23)22-16(19-7-2)20-10-11-21-17(24)25-18(3,4)5;/h15H,6-14H2,1-5H3,(H,21,24)(H2,19,20,22);1H
InChIKeyMROFBOAVFUSQBH-UHFFFAOYSA-N
XLogP2.56
TPSA77.99 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.44
LogP ≤ 52.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Analyze tert-butyl N-[2-[[ethylamino-[(1-propylpiperidin-4-yl)amino]methylidene]amino]ethyl]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

tert-butyl N-[2-[[ethylamino-[(1-propylpiperidin-4-yl)amino]methylidene]amino]ethyl]carbamate
CID 111019949
tert-butyl N-[2-[[(cyclopentylamino)-(ethylamino)methylidene]amino]ethyl]carbamate
CID 110992747
ethyl 4-[[N-ethyl-N'-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]carbamimidoyl]amino]piperidine-1-carboxylate
CID 111329212
tert-butyl N-[2-[[ethylamino-[(1-propylpiperidin-4-yl)amino]methylidene]amino]-1-phenylethyl]carbamate;hydroiodide
CID 111760340
2-(2-tert-butylsulfinylethyl)-1-ethyl-3-(1-propylpiperidin-4-yl)guanidine;hydroiodide
CID 111827184
tert-butyl 3-[[N-ethyl-N'-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]carbamimidoyl]amino]azetidine-1-carboxylate;hydroiodide
CID 109465639
tert-butyl N-[3-[[(cyclohexylamino)-(ethylamino)methylidene]amino]propyl]carbamate;hydroiodide
CID 110959324
2-[2-(4-acetylpiperazin-1-yl)ethyl]-1-ethyl-3-(1-propylpiperidin-4-yl)guanidine
CID 111017357
2-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-1-ethyl-3-(1-propylpiperidin-4-yl)guanidine;hydroiodide
CID 111019470
3-[[ethylamino-[(1-propylpiperidin-4-yl)amino]methylidene]amino]-2,2-dimethylpropanamide;hydroiodide
CID 111019734
tert-butyl 3-[[[ethylamino-[(1-propylpiperidin-4-yl)amino]methylidene]amino]methyl]piperidine-1-carboxylate;hydroiodide
CID 111017238
methyl 5-[[ethylamino-[(1-propylpiperidin-4-yl)amino]methylidene]amino]pentanoate;hydroiodide
CID 111017678

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[[ethylamino-[(1-propylpiperidin-4-yl)amino]methylidene]amino]ethyl]carbamate;hydroiodide?
The IUPAC name of tert-butyl N-[2-[[ethylamino-[(1-propylpiperidin-4-yl)amino]methylidene]amino]ethyl]carbamate;hydroiodide (CID 111019948) is tert-butyl N-[2-[[ethylamino-[(1-propylpiperidin-4-yl)amino]methylidene]amino]ethyl]carbamate;hydroiodide.
What is the SMILES notation for tert-butyl N-[2-[[ethylamino-[(1-propylpiperidin-4-yl)amino]methylidene]amino]ethyl]carbamate;hydroiodide?
The canonical SMILES for tert-butyl N-[2-[[ethylamino-[(1-propylpiperidin-4-yl)amino]methylidene]amino]ethyl]carbamate;hydroiodide is CCCN1CCC(N/C(=N/CCNC(=O)OC(C)(C)C)NCC)CC1.I.
What is the InChIKey of tert-butyl N-[2-[[ethylamino-[(1-propylpiperidin-4-yl)amino]methylidene]amino]ethyl]carbamate;hydroiodide?
The InChIKey is MROFBOAVFUSQBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H37N5O2.HI/c1-6-12-23-13-8-15(9-14-23)22-16(19-7-2)20-10-11-21-17(24)25-18(3,4)5;/h15H,6-14H2,1-5H3,(H,21,24)(H2,19,20,22);1H.
What are the key properties of tert-butyl N-[2-[[ethylamino-[(1-propylpiperidin-4-yl)amino]methylidene]amino]ethyl]carbamate;hydroiodide?
tert-butyl N-[2-[[ethylamino-[(1-propylpiperidin-4-yl)amino]methylidene]amino]ethyl]carbamate;hydroiodide has a molecular weight of 483.44 g/mol, XLogP of 2.56, 7 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]ethyl]carbamate;hydroiodide is sourced from PubChem (CID 111019948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).