N-cyclopropyl-4-[[N'-methyl-N-(2-phenylethyl)carbamimidoyl]amino]butanamide;hydroiodide

C17H27IN4O — CID 111135364

IUPACN-cyclopropyl-4-[[N'-methyl-N-(2-phenylethyl)carbamimidoyl]amino]butanamide;hydroiodide
SMILESC/N=C(\NCCCC(=O)NC1CC1)NCCc1ccccc1.I
InChIInChI=1S/C17H26N4O.HI/c1-18-17(20-13-11-14-6-3-2-4-7-14)19-12-5-8-16(22)21-15-9-10-15;/h2-4,6-7,15H,5,8-13H2,1H3,(H,21,22)(H2,18,19,20);1H
InChIKeyVBNNASUMBFHYLV-UHFFFAOYSA-N
MW430.33 g/mol
LogP2.07
Rot. Bonds8

About N-cyclopropyl-4-[[N'-methyl-N-(2-phenylethyl)carbamimidoyl]amino]butanamide;hydroiodide

N-cyclopropyl-4-[[N'-methyl-N-(2-phenylethyl)carbamimidoyl]amino]butanamide;hydroiodide (PubChem CID 111135364) has the molecular formula C17H27IN4O and a molecular weight of 430.33 g/mol. Its IUPAC name is N-cyclopropyl-4-[[N'-methyl-N-(2-phenylethyl)carbamimidoyl]amino]butanamide;hydroiodide.

Molecular Properties

Compound NameN-cyclopropyl-4-[[N'-methyl-N-(2-phenylethyl)carbamimidoyl]amino]butanamide;hydroiodide
PubChem CID111135364
Molecular FormulaC17H27IN4O
Molecular Weight430.33 g/mol
Exact Mass430.12
IUPAC NameN-cyclopropyl-4-[[N'-methyl-N-(2-phenylethyl)carbamimidoyl]amino]butanamide;hydroiodide
SMILESC/N=C(\NCCCC(=O)NC1CC1)NCCc1ccccc1.I
InChIInChI=1S/C17H26N4O.HI/c1-18-17(20-13-11-14-6-3-2-4-7-14)19-12-5-8-16(22)21-15-9-10-15;/h2-4,6-7,15H,5,8-13H2,1H3,(H,21,22)(H2,18,19,20);1H
InChIKeyVBNNASUMBFHYLV-UHFFFAOYSA-N
XLogP2.07
TPSA65.52 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.33
LogP ≤ 52.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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

N-cyclopropyl-4-[[N'-methyl-N-(2-methyl-2-phenylpropyl)carbamimidoyl]amino]butanamide;hydroiodide
CID 111948240
N-cyclopropyl-4-[[N-[2-(3,4-dimethoxyphenyl)ethyl]-N'-methylcarbamimidoyl]amino]butanamide;hydroiodide
CID 111213558
N-cyclopropyl-4-[[N-[2-(3-methoxy-4-methylphenyl)ethyl]-N'-methylcarbamimidoyl]amino]butanamide;hydroiodide
CID 111588966
N-cyclopropyl-4-[[N'-methyl-N-(2-thiophen-2-ylethyl)carbamimidoyl]amino]butanamide
CID 111348850
N-cyclopropyl-4-[[ethylamino-(2-phenylethylamino)methylidene]amino]butanamide
CID 111135367
N-cyclopropyl-4-[[N-(3-hydroxy-2-phenylpropyl)-N'-methylcarbamimidoyl]amino]butanamide;hydroiodide
CID 109409976
4-[[N-[(4-chlorophenyl)methyl]-N'-methylcarbamimidoyl]amino]-N-cyclopropylbutanamide;hydroiodide
CID 111131681
N-(1,1-dioxothiolan-3-yl)-3-[[N'-methyl-N-(3-phenylpropyl)carbamimidoyl]amino]propanamide;hydroiodide
CID 111198625
4-[[N-[(4-chlorophenyl)methyl]-N'-methylcarbamimidoyl]amino]-N-cyclopropylbutanamide
CID 111131682
N-cyclopentyl-3-[[N-[2-(4-fluorophenyl)ethyl]-N'-methylcarbamimidoyl]amino]propanamide;hydroiodide
CID 111229934
N-[2-[[N'-methyl-N-(2-phenylethyl)carbamimidoyl]amino]ethyl]cyclopropanecarboxamide;hydroiodide
CID 111135196
N-cyclopropyl-4-[[N-[[2-(cyclopropylmethoxy)phenyl]methyl]-N'-methylcarbamimidoyl]amino]butanamide;hydroiodide
CID 111576967

Frequently Asked Questions

What is the IUPAC name of N-cyclopropyl-4-[[N'-methyl-N-(2-phenylethyl)carbamimidoyl]amino]butanamide;hydroiodide?
The IUPAC name of N-cyclopropyl-4-[[N'-methyl-N-(2-phenylethyl)carbamimidoyl]amino]butanamide;hydroiodide (CID 111135364) is N-cyclopropyl-4-[[N'-methyl-N-(2-phenylethyl)carbamimidoyl]amino]butanamide;hydroiodide.
What is the SMILES notation for N-cyclopropyl-4-[[N'-methyl-N-(2-phenylethyl)carbamimidoyl]amino]butanamide;hydroiodide?
The canonical SMILES for N-cyclopropyl-4-[[N'-methyl-N-(2-phenylethyl)carbamimidoyl]amino]butanamide;hydroiodide is C/N=C(\NCCCC(=O)NC1CC1)NCCc1ccccc1.I.
What is the InChIKey of N-cyclopropyl-4-[[N'-methyl-N-(2-phenylethyl)carbamimidoyl]amino]butanamide;hydroiodide?
The InChIKey is VBNNASUMBFHYLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N4O.HI/c1-18-17(20-13-11-14-6-3-2-4-7-14)19-12-5-8-16(22)21-15-9-10-15;/h2-4,6-7,15H,5,8-13H2,1H3,(H,21,22)(H2,18,19,20);1H.
What are the key properties of N-cyclopropyl-4-[[N'-methyl-N-(2-phenylethyl)carbamimidoyl]amino]butanamide;hydroiodide?
N-cyclopropyl-4-[[N'-methyl-N-(2-phenylethyl)carbamimidoyl]amino]butanamide;hydroiodide has a molecular weight of 430.33 g/mol, XLogP of 2.07, 8 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclopropyl-4-[[N'-methyl-N-(2-phenylethyl)carbamimidoyl]amino]butanamide;hydroiodide is sourced from PubChem (CID 111135364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).