N-(3-ethylphenyl)-2-[[N'-methyl-N-[3-(oxolan-2-ylmethoxy)propyl]carbamimidoyl]amino]acetamide;hydroiodide

C20H33IN4O3 — CID 111408640

IUPACN-(3-ethylphenyl)-2-[[N'-methyl-N-[3-(oxolan-2-ylmethoxy)propyl]carbamimidoyl]amino]acetamide;hydroiodide
SMILESCCc1cccc(NC(=O)CN/C(=N/C)NCCCOCC2CCCO2)c1.I
InChIInChI=1S/C20H32N4O3.HI/c1-3-16-7-4-8-17(13-16)24-19(25)14-23-20(21-2)22-10-6-11-26-15-18-9-5-12-27-18;/h4,7-8,13,18H,3,5-6,9-12,14-15H2,1-2H3,(H,24,25)(H2,21,22,23);1H
InChIKeyYHBKRYCYIMVCBX-UHFFFAOYSA-N
MW504.41 g/mol
LogP2.56
Rot. Bonds10

About N-(3-ethylphenyl)-2-[[N'-methyl-N-[3-(oxolan-2-ylmethoxy)propyl]carbamimidoyl]amino]acetamide;hydroiodide

N-(3-ethylphenyl)-2-[[N'-methyl-N-[3-(oxolan-2-ylmethoxy)propyl]carbamimidoyl]amino]acetamide;hydroiodide (PubChem CID 111408640) has the molecular formula C20H33IN4O3 and a molecular weight of 504.41 g/mol. Its IUPAC name is N-(3-ethylphenyl)-2-[[N'-methyl-N-[3-(oxolan-2-ylmethoxy)propyl]carbamimidoyl]amino]acetamide;hydroiodide.

Molecular Properties

Compound NameN-(3-ethylphenyl)-2-[[N'-methyl-N-[3-(oxolan-2-ylmethoxy)propyl]carbamimidoyl]amino]acetamide;hydroiodide
PubChem CID111408640
Molecular FormulaC20H33IN4O3
Molecular Weight504.41 g/mol
Exact Mass504.16
IUPAC NameN-(3-ethylphenyl)-2-[[N'-methyl-N-[3-(oxolan-2-ylmethoxy)propyl]carbamimidoyl]amino]acetamide;hydroiodide
SMILESCCc1cccc(NC(=O)CN/C(=N/C)NCCCOCC2CCCO2)c1.I
InChIInChI=1S/C20H32N4O3.HI/c1-3-16-7-4-8-17(13-16)24-19(25)14-23-20(21-2)22-10-6-11-26-15-18-9-5-12-27-18;/h4,7-8,13,18H,3,5-6,9-12,14-15H2,1-2H3,(H,24,25)(H2,21,22,23);1H
InChIKeyYHBKRYCYIMVCBX-UHFFFAOYSA-N
XLogP2.56
TPSA83.98 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.41
LogP ≤ 52.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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

2-[[N-(3-butoxypropyl)-N'-methylcarbamimidoyl]amino]-N-(3-ethylphenyl)acetamide;hydroiodide
CID 111239456
N-(4-fluorophenyl)-2-[[N'-methyl-N-[3-(oxolan-2-ylmethoxy)propyl]carbamimidoyl]amino]acetamide;hydroiodide
CID 111407882
2-methyl-N-[3-[[[N'-methyl-N-[3-(oxolan-2-ylmethoxy)propyl]carbamimidoyl]amino]methyl]phenyl]butanamide
CID 111408841
N-[3-[[[ethylamino-[3-(oxolan-2-ylmethoxy)propylamino]methylidene]amino]methyl]phenyl]butanamide;hydroiodide
CID 111407718
2-[[N-[(2-tert-butyloxan-3-yl)methyl]-N'-methylcarbamimidoyl]amino]-N-(3-ethylphenyl)acetamide
CID 111624394
1-[2-(3-chlorophenyl)ethyl]-2-methyl-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine
CID 111358528
2-[[ethylamino-[3-(oxolan-2-ylmethoxy)propylamino]methylidene]amino]-N-(3-ethynylphenyl)acetamide;hydroiodide
CID 111408536
N-[3-[[[ethylamino-[3-(oxolan-2-ylmethoxy)propylamino]methylidene]amino]methyl]phenyl]oxolane-2-carboxamide
CID 111407799
1-[(3-butoxyphenyl)methyl]-2-methyl-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine;hydroiodide
CID 111409730
N-tert-butyl-3-[[[N'-methyl-N-[3-(oxolan-2-ylmethoxy)propyl]carbamimidoyl]amino]methyl]benzamide;hydroiodide
CID 111408658
N-[3-[[[ethylamino-[3-(oxolan-2-ylmethoxy)propylamino]methylidene]amino]methyl]phenyl]cyclohexanecarboxamide
CID 111408611
2-[[N-(3-butoxypropyl)-N'-methylcarbamimidoyl]amino]-N-(3-fluorophenyl)acetamide;hydroiodide
CID 111240744

Frequently Asked Questions

What is the IUPAC name of N-(3-ethylphenyl)-2-[[N'-methyl-N-[3-(oxolan-2-ylmethoxy)propyl]carbamimidoyl]amino]acetamide;hydroiodide?
The IUPAC name of N-(3-ethylphenyl)-2-[[N'-methyl-N-[3-(oxolan-2-ylmethoxy)propyl]carbamimidoyl]amino]acetamide;hydroiodide (CID 111408640) is N-(3-ethylphenyl)-2-[[N'-methyl-N-[3-(oxolan-2-ylmethoxy)propyl]carbamimidoyl]amino]acetamide;hydroiodide.
What is the SMILES notation for N-(3-ethylphenyl)-2-[[N'-methyl-N-[3-(oxolan-2-ylmethoxy)propyl]carbamimidoyl]amino]acetamide;hydroiodide?
The canonical SMILES for N-(3-ethylphenyl)-2-[[N'-methyl-N-[3-(oxolan-2-ylmethoxy)propyl]carbamimidoyl]amino]acetamide;hydroiodide is CCc1cccc(NC(=O)CN/C(=N/C)NCCCOCC2CCCO2)c1.I.
What is the InChIKey of N-(3-ethylphenyl)-2-[[N'-methyl-N-[3-(oxolan-2-ylmethoxy)propyl]carbamimidoyl]amino]acetamide;hydroiodide?
The InChIKey is YHBKRYCYIMVCBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H32N4O3.HI/c1-3-16-7-4-8-17(13-16)24-19(25)14-23-20(21-2)22-10-6-11-26-15-18-9-5-12-27-18;/h4,7-8,13,18H,3,5-6,9-12,14-15H2,1-2H3,(H,24,25)(H2,21,22,23);1H.
What are the key properties of N-(3-ethylphenyl)-2-[[N'-methyl-N-[3-(oxolan-2-ylmethoxy)propyl]carbamimidoyl]amino]acetamide;hydroiodide?
N-(3-ethylphenyl)-2-[[N'-methyl-N-[3-(oxolan-2-ylmethoxy)propyl]carbamimidoyl]amino]acetamide;hydroiodide has a molecular weight of 504.41 g/mol, XLogP of 2.56, 10 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-ethylphenyl)-2-[[N'-methyl-N-[3-(oxolan-2-ylmethoxy)propyl]carbamimidoyl]amino]acetamide;hydroiodide is sourced from PubChem (CID 111408640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).