N-benzyl-3-[[N-ethyl-N'-[(4-methoxyphenyl)methyl]carbamimidoyl]amino]-N-methylpropanamide;hydroiodide

C22H31IN4O2 — CID 111184125

IUPACN-benzyl-3-[[N-ethyl-N'-[(4-methoxyphenyl)methyl]carbamimidoyl]amino]-N-methylpropanamide;hydroiodide
SMILESCCN/C(=N\Cc1ccc(OC)cc1)NCCC(=O)N(C)Cc1ccccc1.I
InChIInChI=1S/C22H30N4O2.HI/c1-4-23-22(25-16-18-10-12-20(28-3)13-11-18)24-15-14-21(27)26(2)17-19-8-6-5-7-9-19;/h5-13H,4,14-17H2,1-3H3,(H2,23,24,25);1H
InChIKeyDWSKYYJNXIAKOB-UHFFFAOYSA-N
MW510.42 g/mol
LogP3.42
Rot. Bonds9

About N-benzyl-3-[[N-ethyl-N'-[(4-methoxyphenyl)methyl]carbamimidoyl]amino]-N-methylpropanamide;hydroiodide

N-benzyl-3-[[N-ethyl-N'-[(4-methoxyphenyl)methyl]carbamimidoyl]amino]-N-methylpropanamide;hydroiodide (PubChem CID 111184125) has the molecular formula C22H31IN4O2 and a molecular weight of 510.42 g/mol. Its IUPAC name is N-benzyl-3-[[N-ethyl-N'-[(4-methoxyphenyl)methyl]carbamimidoyl]amino]-N-methylpropanamide;hydroiodide.

Molecular Properties

Compound NameN-benzyl-3-[[N-ethyl-N'-[(4-methoxyphenyl)methyl]carbamimidoyl]amino]-N-methylpropanamide;hydroiodide
PubChem CID111184125
Molecular FormulaC22H31IN4O2
Molecular Weight510.42 g/mol
Exact Mass510.15
IUPAC NameN-benzyl-3-[[N-ethyl-N'-[(4-methoxyphenyl)methyl]carbamimidoyl]amino]-N-methylpropanamide;hydroiodide
SMILESCCN/C(=N\Cc1ccc(OC)cc1)NCCC(=O)N(C)Cc1ccccc1.I
InChIInChI=1S/C22H30N4O2.HI/c1-4-23-22(25-16-18-10-12-20(28-3)13-11-18)24-15-14-21(27)26(2)17-19-8-6-5-7-9-19;/h5-13H,4,14-17H2,1-3H3,(H2,23,24,25);1H
InChIKeyDWSKYYJNXIAKOB-UHFFFAOYSA-N
XLogP3.42
TPSA65.96 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.42
LogP ≤ 53.42
H-Bond Donors ≤ 52
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-benzyl-3-[[N-ethyl-N'-[(4-fluorophenyl)methyl]carbamimidoyl]amino]-N-methylpropanamide;hydroiodide
CID 111232840
1-[2-[benzyl(methyl)amino]ethyl]-3-ethyl-2-[(4-methoxyphenyl)methyl]guanidine;hydroiodide
CID 111181866
N-benzyl-3-[[N-ethyl-N'-(2-methoxy-2-methylpropyl)carbamimidoyl]amino]-N-methylpropanamide;hydroiodide
CID 111606430
N-benzyl-3-[[N-ethyl-N'-[(4-fluoro-3-methylphenyl)methyl]carbamimidoyl]amino]-N-methylpropanamide
CID 111853106
2-benzyl-1-ethyl-3-[2-(4-methoxyphenyl)ethyl]guanidine
CID 110953528
N-benzyl-3-[[N'-(3-ethoxypropyl)-N-ethylcarbamimidoyl]amino]-N-methylpropanamide;hydroiodide
CID 111224268
N-benzyl-3-[[N-ethyl-N'-(3-methylbutyl)carbamimidoyl]amino]-N-methylpropanamide;hydroiodide
CID 110978436
N-benzyl-3-[2-(4-methoxyphenyl)ethylamino]-N-methylpropanamide
CID 109020403
2-benzyl-1-ethyl-3-[(4-methoxyphenyl)methyl]guanidine
CID 110953544
3-[[N-ethyl-N'-[(4-methoxyphenyl)methyl]carbamimidoyl]amino]-N-propylpropanamide
CID 111181865
N-benzyl-3-[[N-ethyl-N'-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)carbamimidoyl]amino]-N-methylpropanamide;hydroiodide
CID 111015196
2-[[N-ethyl-N'-[(4-methoxyphenyl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide
CID 111182548

Frequently Asked Questions

What is the IUPAC name of N-benzyl-3-[[N-ethyl-N'-[(4-methoxyphenyl)methyl]carbamimidoyl]amino]-N-methylpropanamide;hydroiodide?
The IUPAC name of N-benzyl-3-[[N-ethyl-N'-[(4-methoxyphenyl)methyl]carbamimidoyl]amino]-N-methylpropanamide;hydroiodide (CID 111184125) is N-benzyl-3-[[N-ethyl-N'-[(4-methoxyphenyl)methyl]carbamimidoyl]amino]-N-methylpropanamide;hydroiodide.
What is the SMILES notation for N-benzyl-3-[[N-ethyl-N'-[(4-methoxyphenyl)methyl]carbamimidoyl]amino]-N-methylpropanamide;hydroiodide?
The canonical SMILES for N-benzyl-3-[[N-ethyl-N'-[(4-methoxyphenyl)methyl]carbamimidoyl]amino]-N-methylpropanamide;hydroiodide is CCN/C(=N\Cc1ccc(OC)cc1)NCCC(=O)N(C)Cc1ccccc1.I.
What is the InChIKey of N-benzyl-3-[[N-ethyl-N'-[(4-methoxyphenyl)methyl]carbamimidoyl]amino]-N-methylpropanamide;hydroiodide?
The InChIKey is DWSKYYJNXIAKOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N4O2.HI/c1-4-23-22(25-16-18-10-12-20(28-3)13-11-18)24-15-14-21(27)26(2)17-19-8-6-5-7-9-19;/h5-13H,4,14-17H2,1-3H3,(H2,23,24,25);1H.
What are the key properties of N-benzyl-3-[[N-ethyl-N'-[(4-methoxyphenyl)methyl]carbamimidoyl]amino]-N-methylpropanamide;hydroiodide?
N-benzyl-3-[[N-ethyl-N'-[(4-methoxyphenyl)methyl]carbamimidoyl]amino]-N-methylpropanamide;hydroiodide has a molecular weight of 510.42 g/mol, XLogP of 3.42, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-3-[[N-ethyl-N'-[(4-methoxyphenyl)methyl]carbamimidoyl]amino]-N-methylpropanamide;hydroiodide is sourced from PubChem (CID 111184125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).