N-[2-[[N-[1-(2-cyanophenyl)piperidin-3-yl]-N'-methylcarbamimidoyl]amino]ethyl]-2,2-dimethylpropanamide;hydroiodide

C21H33IN6O — CID 111996704

IUPACN-[2-[[N-[1-(2-cyanophenyl)piperidin-3-yl]-N'-methylcarbamimidoyl]amino]ethyl]-2,2-dimethylpropanamide;hydroiodide
SMILESC/N=C(\NCCNC(=O)C(C)(C)C)NC1CCCN(c2ccccc2C#N)C1.I
InChIInChI=1S/C21H32N6O.HI/c1-21(2,3)19(28)24-11-12-25-20(23-4)26-17-9-7-13-27(15-17)18-10-6-5-8-16(18)14-22;/h5-6,8,10,17H,7,9,11-13,15H2,1-4H3,(H,24,28)(H2,23,25,26);1H
InChIKeyQSFQYKWGVPKLNL-UHFFFAOYSA-N
MW512.44 g/mol
LogP2.47
Rot. Bonds5

About N-[2-[[N-[1-(2-cyanophenyl)piperidin-3-yl]-N'-methylcarbamimidoyl]amino]ethyl]-2,2-dimethylpropanamide;hydroiodide

N-[2-[[N-[1-(2-cyanophenyl)piperidin-3-yl]-N'-methylcarbamimidoyl]amino]ethyl]-2,2-dimethylpropanamide;hydroiodide (PubChem CID 111996704) has the molecular formula C21H33IN6O and a molecular weight of 512.44 g/mol. Its IUPAC name is N-[2-[[N-[1-(2-cyanophenyl)piperidin-3-yl]-N'-methylcarbamimidoyl]amino]ethyl]-2,2-dimethylpropanamide;hydroiodide.

Molecular Properties

Compound NameN-[2-[[N-[1-(2-cyanophenyl)piperidin-3-yl]-N'-methylcarbamimidoyl]amino]ethyl]-2,2-dimethylpropanamide;hydroiodide
PubChem CID111996704
Molecular FormulaC21H33IN6O
Molecular Weight512.44 g/mol
Exact Mass512.18
IUPAC NameN-[2-[[N-[1-(2-cyanophenyl)piperidin-3-yl]-N'-methylcarbamimidoyl]amino]ethyl]-2,2-dimethylpropanamide;hydroiodide
SMILESC/N=C(\NCCNC(=O)C(C)(C)C)NC1CCCN(c2ccccc2C#N)C1.I
InChIInChI=1S/C21H32N6O.HI/c1-21(2,3)19(28)24-11-12-25-20(23-4)26-17-9-7-13-27(15-17)18-10-6-5-8-16(18)14-22;/h5-6,8,10,17H,7,9,11-13,15H2,1-4H3,(H,24,28)(H2,23,25,26);1H
InChIKeyQSFQYKWGVPKLNL-UHFFFAOYSA-N
XLogP2.47
TPSA92.55 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.44
LogP ≤ 52.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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-[2-[[N-[1-(2-chlorophenyl)piperidin-3-yl]-N'-methylcarbamimidoyl]amino]ethyl]-2,2-dimethylpropanamide;hydroiodide
CID 111996044
N-[2-[[N-[1-[2-(difluoromethoxy)phenyl]pyrrolidin-3-yl]-N'-methylcarbamimidoyl]amino]ethyl]-2,2-dimethylpropanamide
CID 111922035
tert-butyl 3-[[N-[2-(2,2-dimethylpropanoylamino)ethyl]-N'-methylcarbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
CID 111993102
N-[2-[[N-(1-cyclopentylpyrrolidin-3-yl)-N'-methylcarbamimidoyl]amino]ethyl]-2,2-dimethylpropanamide
CID 111919867
N-[2-[[N-[1-[2-(difluoromethoxy)phenyl]pyrrolidin-3-yl]-N'-methylcarbamimidoyl]amino]ethyl]-2-methylpropanamide
CID 111921921
tert-butyl N-[2-[[N'-methyl-N-(1-phenylpyrrolidin-3-yl)carbamimidoyl]amino]ethyl]carbamate
CID 111911081
2-[(5-cyano-2-fluorophenyl)methyl]-1-[1-(2-cyanophenyl)piperidin-3-yl]-3-ethylguanidine
CID 111996305
methyl 1-(2-cyanophenyl)piperidine-3-carboxylate
CID 78920451
1-[1-(2-chlorophenyl)piperidin-3-yl]-2-methyl-3-[2-(3-methyl-4-pyridinyl)ethyl]guanidine;hydroiodide
CID 109405754
1-[1-(2-chlorophenyl)piperidin-3-yl]-3-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-2-methylguanidine;hydroiodide
CID 109395222
1-[1-(2-bromophenyl)pyrrolidin-3-yl]-2-methyl-3-(oxolan-2-ylmethyl)guanidine;hydroiodide
CID 111922528
N-[2-[[N-(1-cyclohexylpiperidin-4-yl)-N'-methylcarbamimidoyl]amino]ethyl]-2,2-dimethylpropanamide
CID 111998479

Frequently Asked Questions

What is the IUPAC name of N-[2-[[N-[1-(2-cyanophenyl)piperidin-3-yl]-N'-methylcarbamimidoyl]amino]ethyl]-2,2-dimethylpropanamide;hydroiodide?
The IUPAC name of N-[2-[[N-[1-(2-cyanophenyl)piperidin-3-yl]-N'-methylcarbamimidoyl]amino]ethyl]-2,2-dimethylpropanamide;hydroiodide (CID 111996704) is N-[2-[[N-[1-(2-cyanophenyl)piperidin-3-yl]-N'-methylcarbamimidoyl]amino]ethyl]-2,2-dimethylpropanamide;hydroiodide.
What is the SMILES notation for N-[2-[[N-[1-(2-cyanophenyl)piperidin-3-yl]-N'-methylcarbamimidoyl]amino]ethyl]-2,2-dimethylpropanamide;hydroiodide?
The canonical SMILES for N-[2-[[N-[1-(2-cyanophenyl)piperidin-3-yl]-N'-methylcarbamimidoyl]amino]ethyl]-2,2-dimethylpropanamide;hydroiodide is C/N=C(\NCCNC(=O)C(C)(C)C)NC1CCCN(c2ccccc2C#N)C1.I.
What is the InChIKey of N-[2-[[N-[1-(2-cyanophenyl)piperidin-3-yl]-N'-methylcarbamimidoyl]amino]ethyl]-2,2-dimethylpropanamide;hydroiodide?
The InChIKey is QSFQYKWGVPKLNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32N6O.HI/c1-21(2,3)19(28)24-11-12-25-20(23-4)26-17-9-7-13-27(15-17)18-10-6-5-8-16(18)14-22;/h5-6,8,10,17H,7,9,11-13,15H2,1-4H3,(H,24,28)(H2,23,25,26);1H.
What are the key properties of N-[2-[[N-[1-(2-cyanophenyl)piperidin-3-yl]-N'-methylcarbamimidoyl]amino]ethyl]-2,2-dimethylpropanamide;hydroiodide?
N-[2-[[N-[1-(2-cyanophenyl)piperidin-3-yl]-N'-methylcarbamimidoyl]amino]ethyl]-2,2-dimethylpropanamide;hydroiodide has a molecular weight of 512.44 g/mol, XLogP of 2.47, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[N-[1-(2-cyanophenyl)piperidin-3-yl]-N'-methylcarbamimidoyl]amino]ethyl]-2,2-dimethylpropanamide;hydroiodide is sourced from PubChem (CID 111996704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).