3-[[N-ethyl-N'-[(1-phenylcyclobutyl)methyl]carbamimidoyl]amino]-N-propan-2-ylpropanamide;hydroiodide

C20H33IN4O — CID 111855237

IUPAC3-[[N-ethyl-N'-[(1-phenylcyclobutyl)methyl]carbamimidoyl]amino]-N-propan-2-ylpropanamide;hydroiodide
SMILESCCN/C(=N\CC1(c2ccccc2)CCC1)NCCC(=O)NC(C)C.I
InChIInChI=1S/C20H32N4O.HI/c1-4-21-19(22-14-11-18(25)24-16(2)3)23-15-20(12-8-13-20)17-9-6-5-7-10-17;/h5-7,9-10,16H,4,8,11-15H2,1-3H3,(H,24,25)(H2,21,22,23);1H
InChIKeyAWKDZLPZKITUHX-UHFFFAOYSA-N
MW472.42 g/mol
LogP3.20
Rot. Bonds8

About 3-[[N-ethyl-N'-[(1-phenylcyclobutyl)methyl]carbamimidoyl]amino]-N-propan-2-ylpropanamide;hydroiodide

3-[[N-ethyl-N'-[(1-phenylcyclobutyl)methyl]carbamimidoyl]amino]-N-propan-2-ylpropanamide;hydroiodide (PubChem CID 111855237) has the molecular formula C20H33IN4O and a molecular weight of 472.42 g/mol. Its IUPAC name is 3-[[N-ethyl-N'-[(1-phenylcyclobutyl)methyl]carbamimidoyl]amino]-N-propan-2-ylpropanamide;hydroiodide.

Molecular Properties

Compound Name3-[[N-ethyl-N'-[(1-phenylcyclobutyl)methyl]carbamimidoyl]amino]-N-propan-2-ylpropanamide;hydroiodide
PubChem CID111855237
Molecular FormulaC20H33IN4O
Molecular Weight472.42 g/mol
Exact Mass472.17
IUPAC Name3-[[N-ethyl-N'-[(1-phenylcyclobutyl)methyl]carbamimidoyl]amino]-N-propan-2-ylpropanamide;hydroiodide
SMILESCCN/C(=N\CC1(c2ccccc2)CCC1)NCCC(=O)NC(C)C.I
InChIInChI=1S/C20H32N4O.HI/c1-4-21-19(22-14-11-18(25)24-16(2)3)23-15-20(12-8-13-20)17-9-6-5-7-10-17;/h5-7,9-10,16H,4,8,11-15H2,1-3H3,(H,24,25)(H2,21,22,23);1H
InChIKeyAWKDZLPZKITUHX-UHFFFAOYSA-N
XLogP3.20
TPSA65.52 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.42
LogP ≤ 53.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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

3-[[N-ethyl-N'-[[1-(3-fluorophenyl)cyclopropyl]methyl]carbamimidoyl]amino]-N-propan-2-ylpropanamide;hydroiodide
CID 111638665
N-cyclohexyl-3-[[N-ethyl-N'-[(1-phenylcyclopropyl)methyl]carbamimidoyl]amino]propanamide;hydroiodide
CID 111857069
3-[[N'-[[1-(2-bromophenyl)cyclopropyl]methyl]-N-ethylcarbamimidoyl]amino]-N-propan-2-ylpropanamide
CID 111649898
1-ethyl-3-(2-hydroxyethyl)-2-[(1-phenylcyclobutyl)methyl]guanidine
CID 111998787
1-ethyl-3-(2-methylsulfonylethyl)-2-[(1-phenylcyclobutyl)methyl]guanidine;hydroiodide
CID 111855485
1-ethyl-3-(2-methylsulfanylethyl)-2-[(1-phenylcyclobutyl)methyl]guanidine
CID 111344761
1-ethyl-3-[3-(2-methoxyethoxy)propyl]-2-[(1-phenylcyclobutyl)methyl]guanidine;hydroiodide
CID 111405340
1-ethyl-3-(2-methylsulfonylethyl)-2-[(1-phenylcyclopentyl)methyl]guanidine
CID 111852474
1-ethyl-3-(3-methylsulfonylpropyl)-2-[(1-phenylcyclopentyl)methyl]guanidine;hydroiodide
CID 111852539
3-[[N-ethyl-N'-[(2-ethylphenyl)methyl]carbamimidoyl]amino]-N-propan-2-ylpropanamide;hydroiodide
CID 111635413
1-(2-tert-butylsulfonylethyl)-3-ethyl-2-[(1-phenylcyclopentyl)methyl]guanidine
CID 111573533
1-ethyl-3-(3-methylsulfonylpropyl)-2-[(1-phenylcyclopentyl)methyl]guanidine
CID 111852540

Frequently Asked Questions

What is the IUPAC name of 3-[[N-ethyl-N'-[(1-phenylcyclobutyl)methyl]carbamimidoyl]amino]-N-propan-2-ylpropanamide;hydroiodide?
The IUPAC name of 3-[[N-ethyl-N'-[(1-phenylcyclobutyl)methyl]carbamimidoyl]amino]-N-propan-2-ylpropanamide;hydroiodide (CID 111855237) is 3-[[N-ethyl-N'-[(1-phenylcyclobutyl)methyl]carbamimidoyl]amino]-N-propan-2-ylpropanamide;hydroiodide.
What is the SMILES notation for 3-[[N-ethyl-N'-[(1-phenylcyclobutyl)methyl]carbamimidoyl]amino]-N-propan-2-ylpropanamide;hydroiodide?
The canonical SMILES for 3-[[N-ethyl-N'-[(1-phenylcyclobutyl)methyl]carbamimidoyl]amino]-N-propan-2-ylpropanamide;hydroiodide is CCN/C(=N\CC1(c2ccccc2)CCC1)NCCC(=O)NC(C)C.I.
What is the InChIKey of 3-[[N-ethyl-N'-[(1-phenylcyclobutyl)methyl]carbamimidoyl]amino]-N-propan-2-ylpropanamide;hydroiodide?
The InChIKey is AWKDZLPZKITUHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H32N4O.HI/c1-4-21-19(22-14-11-18(25)24-16(2)3)23-15-20(12-8-13-20)17-9-6-5-7-10-17;/h5-7,9-10,16H,4,8,11-15H2,1-3H3,(H,24,25)(H2,21,22,23);1H.
What are the key properties of 3-[[N-ethyl-N'-[(1-phenylcyclobutyl)methyl]carbamimidoyl]amino]-N-propan-2-ylpropanamide;hydroiodide?
3-[[N-ethyl-N'-[(1-phenylcyclobutyl)methyl]carbamimidoyl]amino]-N-propan-2-ylpropanamide;hydroiodide has a molecular weight of 472.42 g/mol, XLogP of 3.20, 8 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[N-ethyl-N'-[(1-phenylcyclobutyl)methyl]carbamimidoyl]amino]-N-propan-2-ylpropanamide;hydroiodide is sourced from PubChem (CID 111855237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).