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

C14H31IN4O2 — CID 111069549

IUPACethyl N-[4-methyl-1-[[N'-(2-methylpropyl)carbamimidoyl]amino]pentan-2-yl]carbamate;hydroiodide
SMILESCCOC(=O)NC(CN/C(N)=N/CC(C)C)CC(C)C.I
InChIInChI=1S/C14H30N4O2.HI/c1-6-20-14(19)18-12(7-10(2)3)9-17-13(15)16-8-11(4)5;/h10-12H,6-9H2,1-5H3,(H,18,19)(H3,15,16,17);1H
InChIKeyGCCFIFLYKOCBKE-UHFFFAOYSA-N
MW414.33 g/mol
LogP2.33
Rot. Bonds8

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

ethyl N-[4-methyl-1-[[N'-(2-methylpropyl)carbamimidoyl]amino]pentan-2-yl]carbamate;hydroiodide (PubChem CID 111069549) has the molecular formula C14H31IN4O2 and a molecular weight of 414.33 g/mol. Its IUPAC name is ethyl N-[4-methyl-1-[[N'-(2-methylpropyl)carbamimidoyl]amino]pentan-2-yl]carbamate;hydroiodide.

Molecular Properties

Compound Nameethyl N-[4-methyl-1-[[N'-(2-methylpropyl)carbamimidoyl]amino]pentan-2-yl]carbamate;hydroiodide
PubChem CID111069549
Molecular FormulaC14H31IN4O2
Molecular Weight414.33 g/mol
Exact Mass414.15
IUPAC Nameethyl N-[4-methyl-1-[[N'-(2-methylpropyl)carbamimidoyl]amino]pentan-2-yl]carbamate;hydroiodide
SMILESCCOC(=O)NC(CN/C(N)=N/CC(C)C)CC(C)C.I
InChIInChI=1S/C14H30N4O2.HI/c1-6-20-14(19)18-12(7-10(2)3)9-17-13(15)16-8-11(4)5;/h10-12H,6-9H2,1-5H3,(H,18,19)(H3,15,16,17);1H
InChIKeyGCCFIFLYKOCBKE-UHFFFAOYSA-N
XLogP2.33
TPSA88.74 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.33
LogP ≤ 52.33
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'-(2-methylpropyl)carbamimidoyl]amino]pentan-2-yl]carbamate
CID 111069550
ethyl N-[1-(diaminomethylideneamino)-4-methylpentan-2-yl]carbamate
CID 110927322
ethyl N-[1-[[amino(diethylamino)methylidene]amino]-4-methylpentan-2-yl]carbamate;hydroiodide
CID 111069555
ethyl N-[1-[(N-butan-2-yl-N'-methylcarbamimidoyl)amino]-4-methylpentan-2-yl]carbamate
CID 110945688
ethyl N-[1-[[amino-[(1-ethylpyrrolidin-2-yl)methylamino]methylidene]amino]-4-methylpentan-2-yl]carbamate;hydroiodide
CID 111069589
ethyl N-[1-[[ethylamino(propylamino)methylidene]amino]-4-methylpentan-2-yl]carbamate;hydroiodide
CID 111228612
ethyl N-[(2R)-4-methyl-1-(pyrimidine-2-carbonylamino)pentan-2-yl]carbamate
CID 95352835
ethyl N-[(2S)-1-amino-4-methylpentan-2-yl]carbamate
CID 39869686
ethyl N-(1-amino-4-methylpentan-2-yl)carbamate
CID 43810663
ethyl N-[4-methyl-1-[(N'-methyl-N-pentylcarbamimidoyl)amino]pentan-2-yl]carbamate
CID 111128443
ethyl N-[4-methyl-1-[2-(2,2,2-trifluoroethoxy)propanoylamino]pentan-2-yl]carbamate
CID 47031603
ethyl N-[1-(methanesulfonamido)-4-methylpentan-2-yl]carbamate
CID 42960435

Frequently Asked Questions

What is the IUPAC name of ethyl N-[4-methyl-1-[[N'-(2-methylpropyl)carbamimidoyl]amino]pentan-2-yl]carbamate;hydroiodide?
The IUPAC name of ethyl N-[4-methyl-1-[[N'-(2-methylpropyl)carbamimidoyl]amino]pentan-2-yl]carbamate;hydroiodide (CID 111069549) is ethyl N-[4-methyl-1-[[N'-(2-methylpropyl)carbamimidoyl]amino]pentan-2-yl]carbamate;hydroiodide.
What is the SMILES notation for ethyl N-[4-methyl-1-[[N'-(2-methylpropyl)carbamimidoyl]amino]pentan-2-yl]carbamate;hydroiodide?
The canonical SMILES for ethyl N-[4-methyl-1-[[N'-(2-methylpropyl)carbamimidoyl]amino]pentan-2-yl]carbamate;hydroiodide is CCOC(=O)NC(CN/C(N)=N/CC(C)C)CC(C)C.I.
What is the InChIKey of ethyl N-[4-methyl-1-[[N'-(2-methylpropyl)carbamimidoyl]amino]pentan-2-yl]carbamate;hydroiodide?
The InChIKey is GCCFIFLYKOCBKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H30N4O2.HI/c1-6-20-14(19)18-12(7-10(2)3)9-17-13(15)16-8-11(4)5;/h10-12H,6-9H2,1-5H3,(H,18,19)(H3,15,16,17);1H.
What are the key properties of ethyl N-[4-methyl-1-[[N'-(2-methylpropyl)carbamimidoyl]amino]pentan-2-yl]carbamate;hydroiodide?
ethyl N-[4-methyl-1-[[N'-(2-methylpropyl)carbamimidoyl]amino]pentan-2-yl]carbamate;hydroiodide has a molecular weight of 414.33 g/mol, XLogP of 2.33, 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'-(2-methylpropyl)carbamimidoyl]amino]pentan-2-yl]carbamate;hydroiodide is sourced from PubChem (CID 111069549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).