N-cyclopropyl-4-[[N-ethyl-N'-[(3,4,5-trimethoxyphenyl)methyl]carbamimidoyl]amino]butanamide;hydroiodide

C20H33IN4O4 — CID 111376381

IUPACN-cyclopropyl-4-[[N-ethyl-N'-[(3,4,5-trimethoxyphenyl)methyl]carbamimidoyl]amino]butanamide;hydroiodide
SMILESCCN/C(=N\Cc1cc(OC)c(OC)c(OC)c1)NCCCC(=O)NC1CC1.I
InChIInChI=1S/C20H32N4O4.HI/c1-5-21-20(22-10-6-7-18(25)24-15-8-9-15)23-13-14-11-16(26-2)19(28-4)17(12-14)27-3;/h11-12,15H,5-10,13H2,1-4H3,(H,24,25)(H2,21,22,23);1H
InChIKeyWUFJOWZJBQURLP-UHFFFAOYSA-N
MW520.41 g/mol
LogP2.44
Rot. Bonds11

About N-cyclopropyl-4-[[N-ethyl-N'-[(3,4,5-trimethoxyphenyl)methyl]carbamimidoyl]amino]butanamide;hydroiodide

N-cyclopropyl-4-[[N-ethyl-N'-[(3,4,5-trimethoxyphenyl)methyl]carbamimidoyl]amino]butanamide;hydroiodide (PubChem CID 111376381) has the molecular formula C20H33IN4O4 and a molecular weight of 520.41 g/mol. Its IUPAC name is N-cyclopropyl-4-[[N-ethyl-N'-[(3,4,5-trimethoxyphenyl)methyl]carbamimidoyl]amino]butanamide;hydroiodide.

Molecular Properties

Compound NameN-cyclopropyl-4-[[N-ethyl-N'-[(3,4,5-trimethoxyphenyl)methyl]carbamimidoyl]amino]butanamide;hydroiodide
PubChem CID111376381
Molecular FormulaC20H33IN4O4
Molecular Weight520.41 g/mol
Exact Mass520.15
IUPAC NameN-cyclopropyl-4-[[N-ethyl-N'-[(3,4,5-trimethoxyphenyl)methyl]carbamimidoyl]amino]butanamide;hydroiodide
SMILESCCN/C(=N\Cc1cc(OC)c(OC)c(OC)c1)NCCCC(=O)NC1CC1.I
InChIInChI=1S/C20H32N4O4.HI/c1-5-21-20(22-10-6-7-18(25)24-15-8-9-15)23-13-14-11-16(26-2)19(28-4)17(12-14)27-3;/h11-12,15H,5-10,13H2,1-4H3,(H,24,25)(H2,21,22,23);1H
InChIKeyWUFJOWZJBQURLP-UHFFFAOYSA-N
XLogP2.44
TPSA93.21 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.41
LogP ≤ 52.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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-2-[[N-ethyl-N'-[(3,4,5-trimethoxyphenyl)methyl]carbamimidoyl]amino]acetamide
CID 111378001
N-cyclohexyl-2-[[N-ethyl-N'-[(3,4,5-trimethoxyphenyl)methyl]carbamimidoyl]amino]acetamide;hydroiodide
CID 111377344
N-cyclopropyl-4-[[N-ethyl-N'-[(4-methoxyphenyl)methyl]carbamimidoyl]amino]butanamide
CID 111182878
N-cyclopropyl-4-[[N'-methyl-N-(3,4,5-trimethoxyphenyl)carbamimidoyl]amino]butanamide
CID 111146206
1-ethyl-3-[4-(2-methoxyethoxy)butyl]-2-[(3,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide
CID 111377350
1-ethyl-3-(3-methoxypropyl)-2-[(3,4,5-trimethoxyphenyl)methyl]guanidine
CID 110975117
1-cyclopropyl-2-[(4-ethoxy-3,5-dimethoxyphenyl)methyl]-3-ethylguanidine;hydroiodide
CID 110988261
1-ethyl-3-(4-methylsulfanylbutyl)-2-[(3,4,5-trimethoxyphenyl)methyl]guanidine
CID 111626616
N-[2-[[N-ethyl-N'-[(3,4,5-trimethoxyphenyl)methyl]carbamimidoyl]amino]ethyl]-2,2-dimethylpropanamide
CID 111376848
N-cyclopropyl-4-[[N'-[(2,4-dichlorophenyl)methyl]-N-ethylcarbamimidoyl]amino]butanamide;hydroiodide
CID 111197683
1-[3-(2,6-dimethylmorpholin-4-yl)propyl]-3-ethyl-2-[(3,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide
CID 111377414
N-cyclopropyl-4-[[N-ethyl-N'-[(2-methylphenyl)methyl]carbamimidoyl]amino]butanamide
CID 111359240

Frequently Asked Questions

What is the IUPAC name of N-cyclopropyl-4-[[N-ethyl-N'-[(3,4,5-trimethoxyphenyl)methyl]carbamimidoyl]amino]butanamide;hydroiodide?
The IUPAC name of N-cyclopropyl-4-[[N-ethyl-N'-[(3,4,5-trimethoxyphenyl)methyl]carbamimidoyl]amino]butanamide;hydroiodide (CID 111376381) is N-cyclopropyl-4-[[N-ethyl-N'-[(3,4,5-trimethoxyphenyl)methyl]carbamimidoyl]amino]butanamide;hydroiodide.
What is the SMILES notation for N-cyclopropyl-4-[[N-ethyl-N'-[(3,4,5-trimethoxyphenyl)methyl]carbamimidoyl]amino]butanamide;hydroiodide?
The canonical SMILES for N-cyclopropyl-4-[[N-ethyl-N'-[(3,4,5-trimethoxyphenyl)methyl]carbamimidoyl]amino]butanamide;hydroiodide is CCN/C(=N\Cc1cc(OC)c(OC)c(OC)c1)NCCCC(=O)NC1CC1.I.
What is the InChIKey of N-cyclopropyl-4-[[N-ethyl-N'-[(3,4,5-trimethoxyphenyl)methyl]carbamimidoyl]amino]butanamide;hydroiodide?
The InChIKey is WUFJOWZJBQURLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H32N4O4.HI/c1-5-21-20(22-10-6-7-18(25)24-15-8-9-15)23-13-14-11-16(26-2)19(28-4)17(12-14)27-3;/h11-12,15H,5-10,13H2,1-4H3,(H,24,25)(H2,21,22,23);1H.
What are the key properties of N-cyclopropyl-4-[[N-ethyl-N'-[(3,4,5-trimethoxyphenyl)methyl]carbamimidoyl]amino]butanamide;hydroiodide?
N-cyclopropyl-4-[[N-ethyl-N'-[(3,4,5-trimethoxyphenyl)methyl]carbamimidoyl]amino]butanamide;hydroiodide has a molecular weight of 520.41 g/mol, XLogP of 2.44, 11 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclopropyl-4-[[N-ethyl-N'-[(3,4,5-trimethoxyphenyl)methyl]carbamimidoyl]amino]butanamide;hydroiodide is sourced from PubChem (CID 111376381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).