benzyl 5-[(N-cyclopropyl-N'-methylcarbamimidoyl)amino]pentanoate;hydroiodide

C17H26IN3O2 — CID 110028777

IUPACbenzyl 5-[(N-cyclopropyl-N'-methylcarbamimidoyl)amino]pentanoate;hydroiodide
SMILESC/N=C(\NCCCCC(=O)OCc1ccccc1)NC1CC1.I
InChIInChI=1S/C17H25N3O2.HI/c1-18-17(20-15-10-11-15)19-12-6-5-9-16(21)22-13-14-7-3-2-4-8-14;/h2-4,7-8,15H,5-6,9-13H2,1H3,(H2,18,19,20);1H
InChIKeyCNIGQVLMFVJTDF-UHFFFAOYSA-N
MW431.32 g/mol
LogP2.85
Rot. Bonds8

About benzyl 5-[(N-cyclopropyl-N'-methylcarbamimidoyl)amino]pentanoate;hydroiodide

benzyl 5-[(N-cyclopropyl-N'-methylcarbamimidoyl)amino]pentanoate;hydroiodide (PubChem CID 110028777) has the molecular formula C17H26IN3O2 and a molecular weight of 431.32 g/mol. Its IUPAC name is benzyl 5-[(N-cyclopropyl-N'-methylcarbamimidoyl)amino]pentanoate;hydroiodide.

Molecular Properties

Compound Namebenzyl 5-[(N-cyclopropyl-N'-methylcarbamimidoyl)amino]pentanoate;hydroiodide
PubChem CID110028777
Molecular FormulaC17H26IN3O2
Molecular Weight431.32 g/mol
Exact Mass431.11
IUPAC Namebenzyl 5-[(N-cyclopropyl-N'-methylcarbamimidoyl)amino]pentanoate;hydroiodide
SMILESC/N=C(\NCCCCC(=O)OCc1ccccc1)NC1CC1.I
InChIInChI=1S/C17H25N3O2.HI/c1-18-17(20-15-10-11-15)19-12-6-5-9-16(21)22-13-14-7-3-2-4-8-14;/h2-4,7-8,15H,5-6,9-13H2,1H3,(H2,18,19,20);1H
InChIKeyCNIGQVLMFVJTDF-UHFFFAOYSA-N
XLogP2.85
TPSA62.72 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.32
LogP ≤ 52.85
H-Bond Donors ≤ 52
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

ethyl 7-[(N-cyclopentyl-N'-methylcarbamimidoyl)amino]heptanoate;hydroiodide
CID 110992528
ethyl 7-[[N'-methyl-N-(1-phenylpyrrolidin-3-yl)carbamimidoyl]amino]heptanoate;hydroiodide
CID 111911064
N-cyclopropyl-4-[[N'-methyl-N-(2-phenylethyl)carbamimidoyl]amino]butanamide;hydroiodide
CID 111135364
2-methyl-1-(2-methylcyclopropyl)-3-(4-phenylmethoxybutyl)guanidine;hydroiodide
CID 111963724
ethyl 7-[(N-benzyl-N'-methylcarbamimidoyl)amino]heptanoate
CID 110954738
methyl 7-[(N-benzyl-N'-methylcarbamimidoyl)amino]heptanoate;hydroiodide
CID 110954611
benzyl 5-[(N'-propylcarbamimidoyl)amino]pentanoate;hydroiodide
CID 110028931
1-(1-cyclopentylpyrrolidin-3-yl)-2-methyl-3-(4-phenylmethoxybutyl)guanidine
CID 111920103
methyl 6-[[N'-methyl-N-(2-phenylethyl)carbamimidoyl]amino]hexanoate
CID 111134975
1-cyclopentyl-2-methyl-3-[[2-(phenylmethoxymethyl)phenyl]methyl]guanidine;hydroiodide
CID 110989938
1-cyclopropyl-2-methyl-3-(2-phenoxyethyl)guanidine;hydroiodide
CID 75532438
propan-2-yl 4-[(N-cyclopropyl-N'-methylcarbamimidoyl)amino]butanoate
CID 110061920

Frequently Asked Questions

What is the IUPAC name of benzyl 5-[(N-cyclopropyl-N'-methylcarbamimidoyl)amino]pentanoate;hydroiodide?
The IUPAC name of benzyl 5-[(N-cyclopropyl-N'-methylcarbamimidoyl)amino]pentanoate;hydroiodide (CID 110028777) is benzyl 5-[(N-cyclopropyl-N'-methylcarbamimidoyl)amino]pentanoate;hydroiodide.
What is the SMILES notation for benzyl 5-[(N-cyclopropyl-N'-methylcarbamimidoyl)amino]pentanoate;hydroiodide?
The canonical SMILES for benzyl 5-[(N-cyclopropyl-N'-methylcarbamimidoyl)amino]pentanoate;hydroiodide is C/N=C(\NCCCCC(=O)OCc1ccccc1)NC1CC1.I.
What is the InChIKey of benzyl 5-[(N-cyclopropyl-N'-methylcarbamimidoyl)amino]pentanoate;hydroiodide?
The InChIKey is CNIGQVLMFVJTDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25N3O2.HI/c1-18-17(20-15-10-11-15)19-12-6-5-9-16(21)22-13-14-7-3-2-4-8-14;/h2-4,7-8,15H,5-6,9-13H2,1H3,(H2,18,19,20);1H.
What are the key properties of benzyl 5-[(N-cyclopropyl-N'-methylcarbamimidoyl)amino]pentanoate;hydroiodide?
benzyl 5-[(N-cyclopropyl-N'-methylcarbamimidoyl)amino]pentanoate;hydroiodide has a molecular weight of 431.32 g/mol, XLogP of 2.85, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 5-[(N-cyclopropyl-N'-methylcarbamimidoyl)amino]pentanoate;hydroiodide is sourced from PubChem (CID 110028777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).