N-[2-[(N-ethyl-N'-pentylcarbamimidoyl)amino]ethyl]-2-methylpropanamide;hydroiodide

C14H31IN4O — CID 111130141

IUPACN-[2-[(N-ethyl-N'-pentylcarbamimidoyl)amino]ethyl]-2-methylpropanamide;hydroiodide
SMILESCCCCC/N=C(\NCC)NCCNC(=O)C(C)C.I
InChIInChI=1S/C14H30N4O.HI/c1-5-7-8-9-17-14(15-6-2)18-11-10-16-13(19)12(3)4;/h12H,5-11H2,1-4H3,(H,16,19)(H2,15,17,18);1H
InChIKeyVGKQPHGTQUTDSJ-UHFFFAOYSA-N
MW398.33 g/mol
LogP2.12
Rot. Bonds9

About N-[2-[(N-ethyl-N'-pentylcarbamimidoyl)amino]ethyl]-2-methylpropanamide;hydroiodide

N-[2-[(N-ethyl-N'-pentylcarbamimidoyl)amino]ethyl]-2-methylpropanamide;hydroiodide (PubChem CID 111130141) has the molecular formula C14H31IN4O and a molecular weight of 398.33 g/mol. Its IUPAC name is N-[2-[(N-ethyl-N'-pentylcarbamimidoyl)amino]ethyl]-2-methylpropanamide;hydroiodide.

Molecular Properties

Compound NameN-[2-[(N-ethyl-N'-pentylcarbamimidoyl)amino]ethyl]-2-methylpropanamide;hydroiodide
PubChem CID111130141
Molecular FormulaC14H31IN4O
Molecular Weight398.33 g/mol
Exact Mass398.15
IUPAC NameN-[2-[(N-ethyl-N'-pentylcarbamimidoyl)amino]ethyl]-2-methylpropanamide;hydroiodide
SMILESCCCCC/N=C(\NCC)NCCNC(=O)C(C)C.I
InChIInChI=1S/C14H30N4O.HI/c1-5-7-8-9-17-14(15-6-2)18-11-10-16-13(19)12(3)4;/h12H,5-11H2,1-4H3,(H,16,19)(H2,15,17,18);1H
InChIKeyVGKQPHGTQUTDSJ-UHFFFAOYSA-N
XLogP2.12
TPSA65.52 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.33
LogP ≤ 52.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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'}

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Related Compounds

tert-butyl N-[2-[(N-ethyl-N'-pentylcarbamimidoyl)amino]ethyl]carbamate;hydroiodide
CID 111129883
tert-butyl N-[3-[[ethylamino-[2-(2-methylpropanoylamino)ethylamino]methylidene]amino]propyl]carbamate
CID 111887387
propan-2-yl 3-[(N-ethyl-N'-hexylcarbamimidoyl)amino]propanoate;hydroiodide
CID 111161076
methyl 3-[(N-ethyl-N'-pentylcarbamimidoyl)amino]propanoate;hydroiodide
CID 111128892
N-[2-[[N'-(3-cyclohexylpropyl)-N-ethylcarbamimidoyl]amino]ethyl]-2-methylpropanamide
CID 111928512
N-[2-[[ethylamino-(3-methylbutan-2-ylamino)methylidene]amino]ethyl]-2-methylpropanamide;hydroiodide
CID 111002228
N-butan-2-yl-3-[(N-ethyl-N'-pentylcarbamimidoyl)amino]propanamide
CID 111129353
1-ethyl-3-(3-methylbutan-2-yl)-2-pentylguanidine;hydroiodide
CID 111001608
1-[2-(tert-butylamino)ethyl]-3-ethyl-2-pentylguanidine
CID 111760661
1-[2-(tert-butylamino)ethyl]-3-ethyl-2-hexylguanidine
CID 111761467
N,N-diethyl-3-[(N-ethyl-N'-pentylcarbamimidoyl)amino]propanamide
CID 111129261
1-(2-tert-butylsulfonylethyl)-3-ethyl-2-pentylguanidine;hydroiodide
CID 111573568

Frequently Asked Questions

What is the IUPAC name of N-[2-[(N-ethyl-N'-pentylcarbamimidoyl)amino]ethyl]-2-methylpropanamide;hydroiodide?
The IUPAC name of N-[2-[(N-ethyl-N'-pentylcarbamimidoyl)amino]ethyl]-2-methylpropanamide;hydroiodide (CID 111130141) is N-[2-[(N-ethyl-N'-pentylcarbamimidoyl)amino]ethyl]-2-methylpropanamide;hydroiodide.
What is the SMILES notation for N-[2-[(N-ethyl-N'-pentylcarbamimidoyl)amino]ethyl]-2-methylpropanamide;hydroiodide?
The canonical SMILES for N-[2-[(N-ethyl-N'-pentylcarbamimidoyl)amino]ethyl]-2-methylpropanamide;hydroiodide is CCCCC/N=C(\NCC)NCCNC(=O)C(C)C.I.
What is the InChIKey of N-[2-[(N-ethyl-N'-pentylcarbamimidoyl)amino]ethyl]-2-methylpropanamide;hydroiodide?
The InChIKey is VGKQPHGTQUTDSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H30N4O.HI/c1-5-7-8-9-17-14(15-6-2)18-11-10-16-13(19)12(3)4;/h12H,5-11H2,1-4H3,(H,16,19)(H2,15,17,18);1H.
What are the key properties of N-[2-[(N-ethyl-N'-pentylcarbamimidoyl)amino]ethyl]-2-methylpropanamide;hydroiodide?
N-[2-[(N-ethyl-N'-pentylcarbamimidoyl)amino]ethyl]-2-methylpropanamide;hydroiodide has a molecular weight of 398.33 g/mol, XLogP of 2.12, 9 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(N-ethyl-N'-pentylcarbamimidoyl)amino]ethyl]-2-methylpropanamide;hydroiodide is sourced from PubChem (CID 111130141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).