ethyl N-[4-methyl-1-[[N'-methyl-N-(2-pyridin-2-ylethyl)carbamimidoyl]amino]pentan-2-yl]carbamate;hydroiodide

C18H32IN5O2 — CID 111192989

IUPACethyl N-[4-methyl-1-[[N'-methyl-N-(2-pyridin-2-ylethyl)carbamimidoyl]amino]pentan-2-yl]carbamate;hydroiodide
SMILESCCOC(=O)NC(CN/C(=N\C)NCCc1ccccn1)CC(C)C.I
InChIInChI=1S/C18H31N5O2.HI/c1-5-25-18(24)23-16(12-14(2)3)13-22-17(19-4)21-11-9-15-8-6-7-10-20-15;/h6-8,10,14,16H,5,9,11-13H2,1-4H3,(H,23,24)(H2,19,21,22);1H
InChIKeyVQZHZSXZGKCGCU-UHFFFAOYSA-N
MW477.39 g/mol
LogP2.57
Rot. Bonds9

About ethyl N-[4-methyl-1-[[N'-methyl-N-(2-pyridin-2-ylethyl)carbamimidoyl]amino]pentan-2-yl]carbamate;hydroiodide

ethyl N-[4-methyl-1-[[N'-methyl-N-(2-pyridin-2-ylethyl)carbamimidoyl]amino]pentan-2-yl]carbamate;hydroiodide (PubChem CID 111192989) has the molecular formula C18H32IN5O2 and a molecular weight of 477.39 g/mol. Its IUPAC name is ethyl N-[4-methyl-1-[[N'-methyl-N-(2-pyridin-2-ylethyl)carbamimidoyl]amino]pentan-2-yl]carbamate;hydroiodide.

Molecular Properties

Compound Nameethyl N-[4-methyl-1-[[N'-methyl-N-(2-pyridin-2-ylethyl)carbamimidoyl]amino]pentan-2-yl]carbamate;hydroiodide
PubChem CID111192989
Molecular FormulaC18H32IN5O2
Molecular Weight477.39 g/mol
Exact Mass477.16
IUPAC Nameethyl N-[4-methyl-1-[[N'-methyl-N-(2-pyridin-2-ylethyl)carbamimidoyl]amino]pentan-2-yl]carbamate;hydroiodide
SMILESCCOC(=O)NC(CN/C(=N\C)NCCc1ccccn1)CC(C)C.I
InChIInChI=1S/C18H31N5O2.HI/c1-5-25-18(24)23-16(12-14(2)3)13-22-17(19-4)21-11-9-15-8-6-7-10-20-15;/h6-8,10,14,16H,5,9,11-13H2,1-4H3,(H,23,24)(H2,19,21,22);1H
InChIKeyVQZHZSXZGKCGCU-UHFFFAOYSA-N
XLogP2.57
TPSA87.64 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.39
LogP ≤ 52.57
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-[4-methyl-1-[[N'-methyl-N-(2-pyridin-2-ylethyl)carbamimidoyl]amino]pentan-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-[[N-ethyl-N'-(pyridin-2-ylmethyl)carbamimidoyl]amino]-4-methylpentan-2-yl]carbamate
CID 110970675
ethyl N-[4-methyl-1-[[N'-methyl-N-(1-phenylethyl)carbamimidoyl]amino]pentan-2-yl]carbamate;hydroiodide
CID 110949833
ethyl N-[4-methyl-1-[[N'-methyl-N-[(2-methylphenyl)methyl]carbamimidoyl]amino]pentan-2-yl]carbamate
CID 111360673
ethyl N-[1-[[N-[2-[3-(dimethylcarbamoyl)phenyl]ethyl]-N'-methylcarbamimidoyl]amino]-4-methylpentan-2-yl]carbamate
CID 111670384
ethyl N-[1-[[N-[[2-(difluoromethoxy)phenyl]methyl]-N'-methylcarbamimidoyl]amino]-4-methylpentan-2-yl]carbamate;hydroiodide
CID 111865741
ethyl N-[(2R)-4-methyl-1-(pyrimidine-2-carbonylamino)pentan-2-yl]carbamate
CID 95352835
1-butan-2-yl-2-methyl-3-(2-pyridin-2-ylethyl)guanidine;hydroiodide
CID 75534590
2-methyl-1-[2-(N-methylanilino)propyl]-3-(2-pyridin-2-ylethyl)guanidine;hydroiodide
CID 111192223
ethyl N-[1-[(N-butan-2-yl-N'-methylcarbamimidoyl)amino]-4-methylpentan-2-yl]carbamate
CID 110945688
2,2-dimethyl-N-[2-[[N'-methyl-N-(2-pyridin-2-ylethyl)carbamimidoyl]amino]ethyl]propanamide;hydroiodide
CID 111193761
ethyl N-[1-[[N-(3-butoxypropyl)-N'-methylcarbamimidoyl]amino]-4-methylpentan-2-yl]carbamate
CID 111239853
2-methyl-1-(2-phenylsulfanylpropyl)-3-(2-pyridin-2-ylethyl)guanidine;hydroiodide
CID 111496099

Frequently Asked Questions

What is the IUPAC name of ethyl N-[4-methyl-1-[[N'-methyl-N-(2-pyridin-2-ylethyl)carbamimidoyl]amino]pentan-2-yl]carbamate;hydroiodide?
The IUPAC name of ethyl N-[4-methyl-1-[[N'-methyl-N-(2-pyridin-2-ylethyl)carbamimidoyl]amino]pentan-2-yl]carbamate;hydroiodide (CID 111192989) is ethyl N-[4-methyl-1-[[N'-methyl-N-(2-pyridin-2-ylethyl)carbamimidoyl]amino]pentan-2-yl]carbamate;hydroiodide.
What is the SMILES notation for ethyl N-[4-methyl-1-[[N'-methyl-N-(2-pyridin-2-ylethyl)carbamimidoyl]amino]pentan-2-yl]carbamate;hydroiodide?
The canonical SMILES for ethyl N-[4-methyl-1-[[N'-methyl-N-(2-pyridin-2-ylethyl)carbamimidoyl]amino]pentan-2-yl]carbamate;hydroiodide is CCOC(=O)NC(CN/C(=N\C)NCCc1ccccn1)CC(C)C.I.
What is the InChIKey of ethyl N-[4-methyl-1-[[N'-methyl-N-(2-pyridin-2-ylethyl)carbamimidoyl]amino]pentan-2-yl]carbamate;hydroiodide?
The InChIKey is VQZHZSXZGKCGCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H31N5O2.HI/c1-5-25-18(24)23-16(12-14(2)3)13-22-17(19-4)21-11-9-15-8-6-7-10-20-15;/h6-8,10,14,16H,5,9,11-13H2,1-4H3,(H,23,24)(H2,19,21,22);1H.
What are the key properties of ethyl N-[4-methyl-1-[[N'-methyl-N-(2-pyridin-2-ylethyl)carbamimidoyl]amino]pentan-2-yl]carbamate;hydroiodide?
ethyl N-[4-methyl-1-[[N'-methyl-N-(2-pyridin-2-ylethyl)carbamimidoyl]amino]pentan-2-yl]carbamate;hydroiodide has a molecular weight of 477.39 g/mol, XLogP of 2.57, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-[4-methyl-1-[[N'-methyl-N-(2-pyridin-2-ylethyl)carbamimidoyl]amino]pentan-2-yl]carbamate;hydroiodide is sourced from PubChem (CID 111192989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).