3-[[N-ethyl-N'-[2-(3-methylphenoxy)propyl]carbamimidoyl]amino]-N-propan-2-ylpropanamide;hydroiodide

C19H33IN4O2 — CID 111685389

IUPAC3-[[N-ethyl-N'-[2-(3-methylphenoxy)propyl]carbamimidoyl]amino]-N-propan-2-ylpropanamide;hydroiodide
SMILESCCN/C(=N\CC(C)Oc1cccc(C)c1)NCCC(=O)NC(C)C.I
InChIInChI=1S/C19H32N4O2.HI/c1-6-20-19(21-11-10-18(24)23-14(2)3)22-13-16(5)25-17-9-7-8-15(4)12-17;/h7-9,12,14,16H,6,10-11,13H2,1-5H3,(H,23,24)(H2,20,21,22);1H
InChIKeyUKVCLIXVQZBNQW-UHFFFAOYSA-N
MW476.40 g/mol
LogP2.85
Rot. Bonds9

About 3-[[N-ethyl-N'-[2-(3-methylphenoxy)propyl]carbamimidoyl]amino]-N-propan-2-ylpropanamide;hydroiodide

3-[[N-ethyl-N'-[2-(3-methylphenoxy)propyl]carbamimidoyl]amino]-N-propan-2-ylpropanamide;hydroiodide (PubChem CID 111685389) has the molecular formula C19H33IN4O2 and a molecular weight of 476.40 g/mol. Its IUPAC name is 3-[[N-ethyl-N'-[2-(3-methylphenoxy)propyl]carbamimidoyl]amino]-N-propan-2-ylpropanamide;hydroiodide.

Molecular Properties

Compound Name3-[[N-ethyl-N'-[2-(3-methylphenoxy)propyl]carbamimidoyl]amino]-N-propan-2-ylpropanamide;hydroiodide
PubChem CID111685389
Molecular FormulaC19H33IN4O2
Molecular Weight476.40 g/mol
Exact Mass476.16
IUPAC Name3-[[N-ethyl-N'-[2-(3-methylphenoxy)propyl]carbamimidoyl]amino]-N-propan-2-ylpropanamide;hydroiodide
SMILESCCN/C(=N\CC(C)Oc1cccc(C)c1)NCCC(=O)NC(C)C.I
InChIInChI=1S/C19H32N4O2.HI/c1-6-20-19(21-11-10-18(24)23-14(2)3)22-13-16(5)25-17-9-7-8-15(4)12-17;/h7-9,12,14,16H,6,10-11,13H2,1-5H3,(H,23,24)(H2,20,21,22);1H
InChIKeyUKVCLIXVQZBNQW-UHFFFAOYSA-N
XLogP2.85
TPSA74.75 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.40
LogP ≤ 52.85
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

N-cyclopentyl-3-[[N-ethyl-N'-[2-(3-methylphenoxy)propyl]carbamimidoyl]amino]propanamide;hydroiodide
CID 111685953
N-[2-[[N-ethyl-N'-[2-(3-methylphenoxy)propyl]carbamimidoyl]amino]ethyl]furan-2-carboxamide;hydroiodide
CID 111685805
1-[2-(benzenesulfonyl)ethyl]-3-ethyl-2-[2-(3-methylphenoxy)propyl]guanidine
CID 111686154
3-[[N-ethyl-N'-[(3-methoxyphenyl)methyl]carbamimidoyl]amino]-N-propan-2-ylpropanamide
CID 111250135
1-ethyl-2-[2-(3-methylphenoxy)propyl]-3-(2-morpholin-4-ylethyl)guanidine
CID 111502049
3-[[N-ethyl-N'-[2-(3-fluorophenoxy)propyl]carbamimidoyl]amino]-N-(5-methyl-2-pyridinyl)propanamide
CID 111681230
2-[[ethylamino-[2-(3-methylphenoxy)propylamino]methylidene]amino]-N-propylacetamide;hydroiodide
CID 111686147
3-[[N-ethyl-N'-[(2-ethylphenyl)methyl]carbamimidoyl]amino]-N-propan-2-ylpropanamide;hydroiodide
CID 111635413
1-ethyl-3-(2-ethylsulfonylethyl)-2-[2-(3-methoxyphenoxy)propyl]guanidine;hydroiodide
CID 111680005
ethyl 4-[[N-ethyl-N'-[2-(3-fluorophenoxy)propyl]carbamimidoyl]amino]butanoate;hydroiodide
CID 111681853
methyl 5-[[N-ethyl-N'-[2-(3-methoxyphenoxy)propyl]carbamimidoyl]amino]pentanoate
CID 111679894
methyl 5-[[N-ethyl-N'-[2-(3-fluorophenoxy)propyl]carbamimidoyl]amino]pentanoate;hydroiodide
CID 111681855

Frequently Asked Questions

What is the IUPAC name of 3-[[N-ethyl-N'-[2-(3-methylphenoxy)propyl]carbamimidoyl]amino]-N-propan-2-ylpropanamide;hydroiodide?
The IUPAC name of 3-[[N-ethyl-N'-[2-(3-methylphenoxy)propyl]carbamimidoyl]amino]-N-propan-2-ylpropanamide;hydroiodide (CID 111685389) is 3-[[N-ethyl-N'-[2-(3-methylphenoxy)propyl]carbamimidoyl]amino]-N-propan-2-ylpropanamide;hydroiodide.
What is the SMILES notation for 3-[[N-ethyl-N'-[2-(3-methylphenoxy)propyl]carbamimidoyl]amino]-N-propan-2-ylpropanamide;hydroiodide?
The canonical SMILES for 3-[[N-ethyl-N'-[2-(3-methylphenoxy)propyl]carbamimidoyl]amino]-N-propan-2-ylpropanamide;hydroiodide is CCN/C(=N\CC(C)Oc1cccc(C)c1)NCCC(=O)NC(C)C.I.
What is the InChIKey of 3-[[N-ethyl-N'-[2-(3-methylphenoxy)propyl]carbamimidoyl]amino]-N-propan-2-ylpropanamide;hydroiodide?
The InChIKey is UKVCLIXVQZBNQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H32N4O2.HI/c1-6-20-19(21-11-10-18(24)23-14(2)3)22-13-16(5)25-17-9-7-8-15(4)12-17;/h7-9,12,14,16H,6,10-11,13H2,1-5H3,(H,23,24)(H2,20,21,22);1H.
What are the key properties of 3-[[N-ethyl-N'-[2-(3-methylphenoxy)propyl]carbamimidoyl]amino]-N-propan-2-ylpropanamide;hydroiodide?
3-[[N-ethyl-N'-[2-(3-methylphenoxy)propyl]carbamimidoyl]amino]-N-propan-2-ylpropanamide;hydroiodide has a molecular weight of 476.40 g/mol, XLogP of 2.85, 9 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[N-ethyl-N'-[2-(3-methylphenoxy)propyl]carbamimidoyl]amino]-N-propan-2-ylpropanamide;hydroiodide is sourced from PubChem (CID 111685389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).