N-benzyl-3-[[N'-methyl-N-[3-(1-phenylethoxy)propyl]carbamimidoyl]amino]propanamide;hydroiodide

C23H33IN4O2 — CID 111403784

IUPACN-benzyl-3-[[N'-methyl-N-[3-(1-phenylethoxy)propyl]carbamimidoyl]amino]propanamide;hydroiodide
SMILESC/N=C(/NCCCOC(C)c1ccccc1)NCCC(=O)NCc1ccccc1.I
InChIInChI=1S/C23H32N4O2.HI/c1-19(21-12-7-4-8-13-21)29-17-9-15-25-23(24-2)26-16-14-22(28)27-18-20-10-5-3-6-11-20;/h3-8,10-13,19H,9,14-18H2,1-2H3,(H,27,28)(H2,24,25,26);1H
InChIKeyZQMGFQCDNHKVSQ-UHFFFAOYSA-N
MW524.45 g/mol
LogP3.64
Rot. Bonds11

About N-benzyl-3-[[N'-methyl-N-[3-(1-phenylethoxy)propyl]carbamimidoyl]amino]propanamide;hydroiodide

N-benzyl-3-[[N'-methyl-N-[3-(1-phenylethoxy)propyl]carbamimidoyl]amino]propanamide;hydroiodide (PubChem CID 111403784) has the molecular formula C23H33IN4O2 and a molecular weight of 524.45 g/mol. Its IUPAC name is N-benzyl-3-[[N'-methyl-N-[3-(1-phenylethoxy)propyl]carbamimidoyl]amino]propanamide;hydroiodide.

Molecular Properties

Compound NameN-benzyl-3-[[N'-methyl-N-[3-(1-phenylethoxy)propyl]carbamimidoyl]amino]propanamide;hydroiodide
PubChem CID111403784
Molecular FormulaC23H33IN4O2
Molecular Weight524.45 g/mol
Exact Mass524.16
IUPAC NameN-benzyl-3-[[N'-methyl-N-[3-(1-phenylethoxy)propyl]carbamimidoyl]amino]propanamide;hydroiodide
SMILESC/N=C(/NCCCOC(C)c1ccccc1)NCCC(=O)NCc1ccccc1.I
InChIInChI=1S/C23H32N4O2.HI/c1-19(21-12-7-4-8-13-21)29-17-9-15-25-23(24-2)26-16-14-22(28)27-18-20-10-5-3-6-11-20;/h3-8,10-13,19H,9,14-18H2,1-2H3,(H,27,28)(H2,24,25,26);1H
InChIKeyZQMGFQCDNHKVSQ-UHFFFAOYSA-N
XLogP3.64
TPSA74.75 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500524.45
LogP ≤ 53.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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-methyl-N-[2-[[N'-methyl-N-[3-(1-phenylethoxy)propyl]carbamimidoyl]amino]ethyl]propanamide;hydroiodide
CID 111403548
1-[[4-(methoxymethyl)phenyl]methyl]-2-methyl-3-[3-(1-phenylethoxy)propyl]guanidine;hydroiodide
CID 111403066
N-cyclohexyl-3-[[N'-methyl-N-[3-(1-phenylethoxy)propyl]carbamimidoyl]amino]propanamide;hydroiodide
CID 111403532
N-benzyl-2-[[ethylamino-[3-(1-phenylethoxy)propylamino]methylidene]amino]acetamide
CID 111403125
1-ethyl-2-methyl-3-[3-(1-phenylethoxy)propyl]guanidine;hydroiodide
CID 111403196
1-butyl-2-methyl-3-[3-(1-phenylethoxy)propyl]guanidine;hydroiodide
CID 111152101
2-methyl-N-[4-[[[N'-methyl-N-[3-(1-phenylethoxy)propyl]carbamimidoyl]amino]methyl]phenyl]propanamide
CID 111403367
N-[3-[[[N'-methyl-N-[3-(1-phenylethoxy)propyl]carbamimidoyl]amino]methyl]phenyl]acetamide
CID 111402913
3-[[N'-methyl-N-[3-(1-phenylethoxy)propyl]carbamimidoyl]amino]-N-(5-methyl-2-pyridinyl)propanamide;hydroiodide
CID 111403348
N-benzyl-3-[(N-butyl-N'-methylcarbamimidoyl)amino]propanamide
CID 111152016
1-(3-methoxypropyl)-2-methyl-3-[3-(1-phenylethoxy)propyl]guanidine
CID 110976301
1-[(4-cyanophenyl)methyl]-2-methyl-3-[3-(1-phenylethoxy)propyl]guanidine
CID 111403091

Frequently Asked Questions

What is the IUPAC name of N-benzyl-3-[[N'-methyl-N-[3-(1-phenylethoxy)propyl]carbamimidoyl]amino]propanamide;hydroiodide?
The IUPAC name of N-benzyl-3-[[N'-methyl-N-[3-(1-phenylethoxy)propyl]carbamimidoyl]amino]propanamide;hydroiodide (CID 111403784) is N-benzyl-3-[[N'-methyl-N-[3-(1-phenylethoxy)propyl]carbamimidoyl]amino]propanamide;hydroiodide.
What is the SMILES notation for N-benzyl-3-[[N'-methyl-N-[3-(1-phenylethoxy)propyl]carbamimidoyl]amino]propanamide;hydroiodide?
The canonical SMILES for N-benzyl-3-[[N'-methyl-N-[3-(1-phenylethoxy)propyl]carbamimidoyl]amino]propanamide;hydroiodide is C/N=C(/NCCCOC(C)c1ccccc1)NCCC(=O)NCc1ccccc1.I.
What is the InChIKey of N-benzyl-3-[[N'-methyl-N-[3-(1-phenylethoxy)propyl]carbamimidoyl]amino]propanamide;hydroiodide?
The InChIKey is ZQMGFQCDNHKVSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32N4O2.HI/c1-19(21-12-7-4-8-13-21)29-17-9-15-25-23(24-2)26-16-14-22(28)27-18-20-10-5-3-6-11-20;/h3-8,10-13,19H,9,14-18H2,1-2H3,(H,27,28)(H2,24,25,26);1H.
What are the key properties of N-benzyl-3-[[N'-methyl-N-[3-(1-phenylethoxy)propyl]carbamimidoyl]amino]propanamide;hydroiodide?
N-benzyl-3-[[N'-methyl-N-[3-(1-phenylethoxy)propyl]carbamimidoyl]amino]propanamide;hydroiodide has a molecular weight of 524.45 g/mol, XLogP of 3.64, 11 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-3-[[N'-methyl-N-[3-(1-phenylethoxy)propyl]carbamimidoyl]amino]propanamide;hydroiodide is sourced from PubChem (CID 111403784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).