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

C19H33IN4O2 — CID 110949833

IUPACethyl N-[4-methyl-1-[[N'-methyl-N-(1-phenylethyl)carbamimidoyl]amino]pentan-2-yl]carbamate;hydroiodide
SMILESCCOC(=O)NC(CN/C(=N\C)NC(C)c1ccccc1)CC(C)C.I
InChIInChI=1S/C19H32N4O2.HI/c1-6-25-19(24)23-17(12-14(2)3)13-21-18(20-5)22-15(4)16-10-8-7-9-11-16;/h7-11,14-15,17H,6,12-13H2,1-5H3,(H,23,24)(H2,20,21,22);1H
InChIKeyGFFXVJBSDAVRQH-UHFFFAOYSA-N
MW476.40 g/mol
LogP3.69
Rot. Bonds8

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

ethyl N-[4-methyl-1-[[N'-methyl-N-(1-phenylethyl)carbamimidoyl]amino]pentan-2-yl]carbamate;hydroiodide (PubChem CID 110949833) has the molecular formula C19H33IN4O2 and a molecular weight of 476.40 g/mol. Its IUPAC name is ethyl N-[4-methyl-1-[[N'-methyl-N-(1-phenylethyl)carbamimidoyl]amino]pentan-2-yl]carbamate;hydroiodide.

Molecular Properties

Compound Nameethyl N-[4-methyl-1-[[N'-methyl-N-(1-phenylethyl)carbamimidoyl]amino]pentan-2-yl]carbamate;hydroiodide
PubChem CID110949833
Molecular FormulaC19H33IN4O2
Molecular Weight476.40 g/mol
Exact Mass476.16
IUPAC Nameethyl N-[4-methyl-1-[[N'-methyl-N-(1-phenylethyl)carbamimidoyl]amino]pentan-2-yl]carbamate;hydroiodide
SMILESCCOC(=O)NC(CN/C(=N\C)NC(C)c1ccccc1)CC(C)C.I
InChIInChI=1S/C19H32N4O2.HI/c1-6-25-19(24)23-17(12-14(2)3)13-21-18(20-5)22-15(4)16-10-8-7-9-11-16;/h7-11,14-15,17H,6,12-13H2,1-5H3,(H,23,24)(H2,20,21,22);1H
InChIKeyGFFXVJBSDAVRQH-UHFFFAOYSA-N
XLogP3.69
TPSA74.75 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.40
LogP ≤ 53.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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-[4-methyl-1-[[N'-methyl-N-[(2-methylphenyl)methyl]carbamimidoyl]amino]pentan-2-yl]carbamate
CID 111360673
ethyl N-[1-[(N-butan-2-yl-N'-methylcarbamimidoyl)amino]-4-methylpentan-2-yl]carbamate
CID 110945688
ethyl N-[4-methyl-1-[[N'-methyl-N-(2-pyridin-2-ylethyl)carbamimidoyl]amino]pentan-2-yl]carbamate;hydroiodide
CID 111192989
ethyl N-[1-[[N-[[2-(difluoromethoxy)phenyl]methyl]-N'-methylcarbamimidoyl]amino]-4-methylpentan-2-yl]carbamate;hydroiodide
CID 111865741
ethyl N-[4-methyl-1-[(N'-methyl-N-pentylcarbamimidoyl)amino]pentan-2-yl]carbamate
CID 111128443
ethyl N-[4-methyl-1-[[N'-methyl-N-(2-methylcyclopropyl)carbamimidoyl]amino]pentan-2-yl]carbamate;hydroiodide
CID 111962336
ethyl N-[4-methyl-1-[[2-[(2-phenylacetyl)amino]acetyl]amino]pentan-2-yl]carbamate
CID 55654735
2-methyl-1-(1-phenylethyl)-3-propylguanidine
CID 110949022
ethyl N-[1-[[N-[2-[3-(dimethylcarbamoyl)phenyl]ethyl]-N'-methylcarbamimidoyl]amino]-4-methylpentan-2-yl]carbamate
CID 111670384
1-(2-methoxy-2-phenylethyl)-2-methyl-3-(1-phenylethyl)guanidine;hydroiodide
CID 110947841
1-ethyl-2-methyl-3-(1-phenylethyl)guanidine
CID 110948658
ethyl N-[1-[[N-(3-butoxypropyl)-N'-methylcarbamimidoyl]amino]-4-methylpentan-2-yl]carbamate
CID 111239853

Frequently Asked Questions

What is the IUPAC name of ethyl N-[4-methyl-1-[[N'-methyl-N-(1-phenylethyl)carbamimidoyl]amino]pentan-2-yl]carbamate;hydroiodide?
The IUPAC name of ethyl N-[4-methyl-1-[[N'-methyl-N-(1-phenylethyl)carbamimidoyl]amino]pentan-2-yl]carbamate;hydroiodide (CID 110949833) is ethyl N-[4-methyl-1-[[N'-methyl-N-(1-phenylethyl)carbamimidoyl]amino]pentan-2-yl]carbamate;hydroiodide.
What is the SMILES notation for ethyl N-[4-methyl-1-[[N'-methyl-N-(1-phenylethyl)carbamimidoyl]amino]pentan-2-yl]carbamate;hydroiodide?
The canonical SMILES for ethyl N-[4-methyl-1-[[N'-methyl-N-(1-phenylethyl)carbamimidoyl]amino]pentan-2-yl]carbamate;hydroiodide is CCOC(=O)NC(CN/C(=N\C)NC(C)c1ccccc1)CC(C)C.I.
What is the InChIKey of ethyl N-[4-methyl-1-[[N'-methyl-N-(1-phenylethyl)carbamimidoyl]amino]pentan-2-yl]carbamate;hydroiodide?
The InChIKey is GFFXVJBSDAVRQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H32N4O2.HI/c1-6-25-19(24)23-17(12-14(2)3)13-21-18(20-5)22-15(4)16-10-8-7-9-11-16;/h7-11,14-15,17H,6,12-13H2,1-5H3,(H,23,24)(H2,20,21,22);1H.
What are the key properties of ethyl N-[4-methyl-1-[[N'-methyl-N-(1-phenylethyl)carbamimidoyl]amino]pentan-2-yl]carbamate;hydroiodide?
ethyl N-[4-methyl-1-[[N'-methyl-N-(1-phenylethyl)carbamimidoyl]amino]pentan-2-yl]carbamate;hydroiodide has a molecular weight of 476.40 g/mol, XLogP of 3.69, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-[4-methyl-1-[[N'-methyl-N-(1-phenylethyl)carbamimidoyl]amino]pentan-2-yl]carbamate;hydroiodide is sourced from PubChem (CID 110949833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).