N-tert-butyl-2-[[N-[[1-[(2-chlorophenyl)methyl]piperidin-4-yl]methyl]-N'-methylcarbamimidoyl]amino]acetamide;hydroiodide

C21H35ClIN5O — CID 111789602

IUPACN-tert-butyl-2-[[N-[[1-[(2-chlorophenyl)methyl]piperidin-4-yl]methyl]-N'-methylcarbamimidoyl]amino]acetamide;hydroiodide
SMILESC/N=C(\NCC(=O)NC(C)(C)C)NCC1CCN(Cc2ccccc2Cl)CC1.I
InChIInChI=1S/C21H34ClN5O.HI/c1-21(2,3)26-19(28)14-25-20(23-4)24-13-16-9-11-27(12-10-16)15-17-7-5-6-8-18(17)22;/h5-8,16H,9-15H2,1-4H3,(H,26,28)(H2,23,24,25);1H
InChIKeyBSNBZPXCBSZKLU-UHFFFAOYSA-N
MW535.90 g/mol
LogP3.25
Rot. Bonds6

About N-tert-butyl-2-[[N-[[1-[(2-chlorophenyl)methyl]piperidin-4-yl]methyl]-N'-methylcarbamimidoyl]amino]acetamide;hydroiodide

N-tert-butyl-2-[[N-[[1-[(2-chlorophenyl)methyl]piperidin-4-yl]methyl]-N'-methylcarbamimidoyl]amino]acetamide;hydroiodide (PubChem CID 111789602) has the molecular formula C21H35ClIN5O and a molecular weight of 535.90 g/mol. Its IUPAC name is N-tert-butyl-2-[[N-[[1-[(2-chlorophenyl)methyl]piperidin-4-yl]methyl]-N'-methylcarbamimidoyl]amino]acetamide;hydroiodide.

Molecular Properties

Compound NameN-tert-butyl-2-[[N-[[1-[(2-chlorophenyl)methyl]piperidin-4-yl]methyl]-N'-methylcarbamimidoyl]amino]acetamide;hydroiodide
PubChem CID111789602
Molecular FormulaC21H35ClIN5O
Molecular Weight535.90 g/mol
Exact Mass535.16
IUPAC NameN-tert-butyl-2-[[N-[[1-[(2-chlorophenyl)methyl]piperidin-4-yl]methyl]-N'-methylcarbamimidoyl]amino]acetamide;hydroiodide
SMILESC/N=C(\NCC(=O)NC(C)(C)C)NCC1CCN(Cc2ccccc2Cl)CC1.I
InChIInChI=1S/C21H34ClN5O.HI/c1-21(2,3)26-19(28)14-25-20(23-4)24-13-16-9-11-27(12-10-16)15-17-7-5-6-8-18(17)22;/h5-8,16H,9-15H2,1-4H3,(H,26,28)(H2,23,24,25);1H
InChIKeyBSNBZPXCBSZKLU-UHFFFAOYSA-N
XLogP3.25
TPSA68.76 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500535.90
LogP ≤ 53.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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

1-tert-butyl-3-[[1-[(2-chlorophenyl)methyl]piperidin-4-yl]methyl]-2-methylguanidine
CID 111547181
N-tert-butyl-2-[[N-[[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]methyl]-N'-methylcarbamimidoyl]amino]acetamide
CID 111384283
N-tert-butyl-2-[[N-[(2-chlorophenyl)methyl]-N'-methylcarbamimidoyl]amino]acetamide
CID 111174151
1-[[1-[(2-chlorophenyl)methyl]piperidin-4-yl]methyl]-2-methyl-3-(2-methylsulfanylethyl)guanidine;hydroiodide
CID 111789495
1-[[1-[(2-chlorophenyl)methyl]piperidin-4-yl]methyl]-3-[3-(2-methoxyethoxy)propyl]-2-methylguanidine
CID 111789670
N-tert-butyl-2-[[N'-methyl-N-[(1-propylpiperidin-4-yl)methyl]carbamimidoyl]amino]acetamide;hydroiodide
CID 111385817
N-tert-butyl-2-[[N'-methyl-N-[[1-(2-phenylethyl)pyrrolidin-3-yl]methyl]carbamimidoyl]amino]acetamide;hydroiodide
CID 111385061
N-tert-butyl-2-[[N-[[2-[(3,5-dimethylpiperidin-1-yl)methyl]phenyl]methyl]-N'-methylcarbamimidoyl]amino]acetamide
CID 111384547
1-[(2-chlorophenyl)methyl]-2-methyl-3-[[1-(thiophen-2-ylmethyl)piperidin-4-yl]methyl]guanidine
CID 111174765
N-tert-butyl-2-[[N-[[1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]piperidin-4-yl]methyl]-N'-methylcarbamimidoyl]amino]acetamide
CID 111767737
2-amino-N-[[1-[(2-chlorophenyl)methyl]piperidin-4-yl]methyl]acetamide;dihydrochloride
CID 119879595
1-[[2-(azepan-1-ylmethyl)phenyl]methyl]-3-(cyclopropylmethyl)-2-methylguanidine
CID 111998863

Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-2-[[N-[[1-[(2-chlorophenyl)methyl]piperidin-4-yl]methyl]-N'-methylcarbamimidoyl]amino]acetamide;hydroiodide?
The IUPAC name of N-tert-butyl-2-[[N-[[1-[(2-chlorophenyl)methyl]piperidin-4-yl]methyl]-N'-methylcarbamimidoyl]amino]acetamide;hydroiodide (CID 111789602) is N-tert-butyl-2-[[N-[[1-[(2-chlorophenyl)methyl]piperidin-4-yl]methyl]-N'-methylcarbamimidoyl]amino]acetamide;hydroiodide.
What is the SMILES notation for N-tert-butyl-2-[[N-[[1-[(2-chlorophenyl)methyl]piperidin-4-yl]methyl]-N'-methylcarbamimidoyl]amino]acetamide;hydroiodide?
The canonical SMILES for N-tert-butyl-2-[[N-[[1-[(2-chlorophenyl)methyl]piperidin-4-yl]methyl]-N'-methylcarbamimidoyl]amino]acetamide;hydroiodide is C/N=C(\NCC(=O)NC(C)(C)C)NCC1CCN(Cc2ccccc2Cl)CC1.I.
What is the InChIKey of N-tert-butyl-2-[[N-[[1-[(2-chlorophenyl)methyl]piperidin-4-yl]methyl]-N'-methylcarbamimidoyl]amino]acetamide;hydroiodide?
The InChIKey is BSNBZPXCBSZKLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H34ClN5O.HI/c1-21(2,3)26-19(28)14-25-20(23-4)24-13-16-9-11-27(12-10-16)15-17-7-5-6-8-18(17)22;/h5-8,16H,9-15H2,1-4H3,(H,26,28)(H2,23,24,25);1H.
What are the key properties of N-tert-butyl-2-[[N-[[1-[(2-chlorophenyl)methyl]piperidin-4-yl]methyl]-N'-methylcarbamimidoyl]amino]acetamide;hydroiodide?
N-tert-butyl-2-[[N-[[1-[(2-chlorophenyl)methyl]piperidin-4-yl]methyl]-N'-methylcarbamimidoyl]amino]acetamide;hydroiodide has a molecular weight of 535.90 g/mol, XLogP of 3.25, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-2-[[N-[[1-[(2-chlorophenyl)methyl]piperidin-4-yl]methyl]-N'-methylcarbamimidoyl]amino]acetamide;hydroiodide is sourced from PubChem (CID 111789602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).