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

C20H33ClIN5O — CID 111996044

IUPACN-[2-[[N-[1-(2-chlorophenyl)piperidin-3-yl]-N'-methylcarbamimidoyl]amino]ethyl]-2,2-dimethylpropanamide;hydroiodide
SMILESC/N=C(\NCCNC(=O)C(C)(C)C)NC1CCCN(c2ccccc2Cl)C1.I
InChIInChI=1S/C20H32ClN5O.HI/c1-20(2,3)18(27)23-11-12-24-19(22-4)25-15-8-7-13-26(14-15)17-10-6-5-9-16(17)21;/h5-6,9-10,15H,7-8,11-14H2,1-4H3,(H,23,27)(H2,22,24,25);1H
InChIKeyRDSKXSJEZKIUOM-UHFFFAOYSA-N
MW521.88 g/mol
LogP3.25
Rot. Bonds5

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

N-[2-[[N-[1-(2-chlorophenyl)piperidin-3-yl]-N'-methylcarbamimidoyl]amino]ethyl]-2,2-dimethylpropanamide;hydroiodide (PubChem CID 111996044) has the molecular formula C20H33ClIN5O and a molecular weight of 521.88 g/mol. Its IUPAC name is N-[2-[[N-[1-(2-chlorophenyl)piperidin-3-yl]-N'-methylcarbamimidoyl]amino]ethyl]-2,2-dimethylpropanamide;hydroiodide.

Molecular Properties

Compound NameN-[2-[[N-[1-(2-chlorophenyl)piperidin-3-yl]-N'-methylcarbamimidoyl]amino]ethyl]-2,2-dimethylpropanamide;hydroiodide
PubChem CID111996044
Molecular FormulaC20H33ClIN5O
Molecular Weight521.88 g/mol
Exact Mass521.14
IUPAC NameN-[2-[[N-[1-(2-chlorophenyl)piperidin-3-yl]-N'-methylcarbamimidoyl]amino]ethyl]-2,2-dimethylpropanamide;hydroiodide
SMILESC/N=C(\NCCNC(=O)C(C)(C)C)NC1CCCN(c2ccccc2Cl)C1.I
InChIInChI=1S/C20H32ClN5O.HI/c1-20(2,3)18(27)23-11-12-24-19(22-4)25-15-8-7-13-26(14-15)17-10-6-5-9-16(17)21;/h5-6,9-10,15H,7-8,11-14H2,1-4H3,(H,23,27)(H2,22,24,25);1H
InChIKeyRDSKXSJEZKIUOM-UHFFFAOYSA-N
XLogP3.25
TPSA68.76 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.88
LogP ≤ 53.25
H-Bond Donors ≤ 53
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

N-[2-[[N-[1-(2-cyanophenyl)piperidin-3-yl]-N'-methylcarbamimidoyl]amino]ethyl]-2,2-dimethylpropanamide;hydroiodide
CID 111996704
N-[2-[[N-[1-[2-(difluoromethoxy)phenyl]pyrrolidin-3-yl]-N'-methylcarbamimidoyl]amino]ethyl]-2,2-dimethylpropanamide
CID 111922035
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
N-[2-[[[[1-(2-chlorophenyl)piperidin-3-yl]amino]-(ethylamino)methylidene]amino]ethyl]-2-methylpropanamide;hydroiodide
CID 111994444
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
2-chloro-N-[2-[[N'-methyl-N-[1-(4-methylphenyl)pyrrolidin-3-yl]carbamimidoyl]amino]ethyl]benzamide;hydroiodide
CID 111923312
2-chloro-N-[2-[(N-cyclohexyl-N'-methylcarbamimidoyl)amino]ethyl]benzamide
CID 110958235
2-[[[[1-(2-chlorophenyl)piperidin-3-yl]amino]-(oxan-2-ylmethylamino)methylidene]amino]-N,N-dimethylacetamide
CID 110041174
1-amino-N-[1-(2-chlorophenyl)piperidin-3-yl]cyclopentane-1-carboxamide
CID 119882542
tert-butyl N-[2-[[N'-methyl-N-(1-phenylpyrrolidin-3-yl)carbamimidoyl]amino]ethyl]carbamate
CID 111911081

Frequently Asked Questions

What is the IUPAC name of N-[2-[[N-[1-(2-chlorophenyl)piperidin-3-yl]-N'-methylcarbamimidoyl]amino]ethyl]-2,2-dimethylpropanamide;hydroiodide?
The IUPAC name of N-[2-[[N-[1-(2-chlorophenyl)piperidin-3-yl]-N'-methylcarbamimidoyl]amino]ethyl]-2,2-dimethylpropanamide;hydroiodide (CID 111996044) is N-[2-[[N-[1-(2-chlorophenyl)piperidin-3-yl]-N'-methylcarbamimidoyl]amino]ethyl]-2,2-dimethylpropanamide;hydroiodide.
What is the SMILES notation for N-[2-[[N-[1-(2-chlorophenyl)piperidin-3-yl]-N'-methylcarbamimidoyl]amino]ethyl]-2,2-dimethylpropanamide;hydroiodide?
The canonical SMILES for N-[2-[[N-[1-(2-chlorophenyl)piperidin-3-yl]-N'-methylcarbamimidoyl]amino]ethyl]-2,2-dimethylpropanamide;hydroiodide is C/N=C(\NCCNC(=O)C(C)(C)C)NC1CCCN(c2ccccc2Cl)C1.I.
What is the InChIKey of N-[2-[[N-[1-(2-chlorophenyl)piperidin-3-yl]-N'-methylcarbamimidoyl]amino]ethyl]-2,2-dimethylpropanamide;hydroiodide?
The InChIKey is RDSKXSJEZKIUOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H32ClN5O.HI/c1-20(2,3)18(27)23-11-12-24-19(22-4)25-15-8-7-13-26(14-15)17-10-6-5-9-16(17)21;/h5-6,9-10,15H,7-8,11-14H2,1-4H3,(H,23,27)(H2,22,24,25);1H.
What are the key properties of N-[2-[[N-[1-(2-chlorophenyl)piperidin-3-yl]-N'-methylcarbamimidoyl]amino]ethyl]-2,2-dimethylpropanamide;hydroiodide?
N-[2-[[N-[1-(2-chlorophenyl)piperidin-3-yl]-N'-methylcarbamimidoyl]amino]ethyl]-2,2-dimethylpropanamide;hydroiodide has a molecular weight of 521.88 g/mol, XLogP of 3.25, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[N-[1-(2-chlorophenyl)piperidin-3-yl]-N'-methylcarbamimidoyl]amino]ethyl]-2,2-dimethylpropanamide;hydroiodide is sourced from PubChem (CID 111996044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).