2-cyclohexyl-N-[2-[[N-[2-[di(propan-2-yl)amino]ethyl]-N'-methylcarbamimidoyl]amino]ethyl]acetamide;hydroiodide

C20H42IN5O — CID 111248352

IUPAC2-cyclohexyl-N-[2-[[N-[2-[di(propan-2-yl)amino]ethyl]-N'-methylcarbamimidoyl]amino]ethyl]acetamide;hydroiodide
SMILESC/N=C(/NCCNC(=O)CC1CCCCC1)NCCN(C(C)C)C(C)C.I
InChIInChI=1S/C20H41N5O.HI/c1-16(2)25(17(3)4)14-13-24-20(21-5)23-12-11-22-19(26)15-18-9-7-6-8-10-18;/h16-18H,6-15H2,1-5H3,(H,22,26)(H2,21,23,24);1H
InChIKeyGUPNVJYONMUDCS-UHFFFAOYSA-N
MW495.49 g/mol
LogP2.97
Rot. Bonds10

About 2-cyclohexyl-N-[2-[[N-[2-[di(propan-2-yl)amino]ethyl]-N'-methylcarbamimidoyl]amino]ethyl]acetamide;hydroiodide

2-cyclohexyl-N-[2-[[N-[2-[di(propan-2-yl)amino]ethyl]-N'-methylcarbamimidoyl]amino]ethyl]acetamide;hydroiodide (PubChem CID 111248352) has the molecular formula C20H42IN5O and a molecular weight of 495.49 g/mol. Its IUPAC name is 2-cyclohexyl-N-[2-[[N-[2-[di(propan-2-yl)amino]ethyl]-N'-methylcarbamimidoyl]amino]ethyl]acetamide;hydroiodide.

Molecular Properties

Compound Name2-cyclohexyl-N-[2-[[N-[2-[di(propan-2-yl)amino]ethyl]-N'-methylcarbamimidoyl]amino]ethyl]acetamide;hydroiodide
PubChem CID111248352
Molecular FormulaC20H42IN5O
Molecular Weight495.49 g/mol
Exact Mass495.24
IUPAC Name2-cyclohexyl-N-[2-[[N-[2-[di(propan-2-yl)amino]ethyl]-N'-methylcarbamimidoyl]amino]ethyl]acetamide;hydroiodide
SMILESC/N=C(/NCCNC(=O)CC1CCCCC1)NCCN(C(C)C)C(C)C.I
InChIInChI=1S/C20H41N5O.HI/c1-16(2)25(17(3)4)14-13-24-20(21-5)23-12-11-22-19(26)15-18-9-7-6-8-10-18;/h16-18H,6-15H2,1-5H3,(H,22,26)(H2,21,23,24);1H
InChIKeyGUPNVJYONMUDCS-UHFFFAOYSA-N
XLogP2.97
TPSA68.76 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.49
LogP ≤ 52.97
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

2-cyclohexyl-N-[2-[(N'-methyl-N-propan-2-ylcarbamimidoyl)amino]ethyl]acetamide
CID 111127424
2-cyclopentyl-N-[2-[(N'-methyl-N-propylcarbamimidoyl)amino]ethyl]acetamide;hydroiodide
CID 111225436
N-[2-[(N-cyclohexyl-N'-methylcarbamimidoyl)amino]ethyl]-2-cyclopentylacetamide;hydroiodide
CID 110958342
N-cyclohexyl-2-[[N-[2-[di(propan-2-yl)amino]ethyl]-N'-methylcarbamimidoyl]amino]acetamide
CID 111248329
2-cyclopentyl-N-[2-[[N-(cyclopropylmethyl)-N'-methylcarbamimidoyl]amino]ethyl]acetamide
CID 111870072
2-cyclopentyl-N-[2-[[N'-methyl-N-(4-methylsulfanylbutyl)carbamimidoyl]amino]ethyl]acetamide
CID 111628308
2-cyclohexyl-N-[2-[[N-[3-(2-methoxyethoxy)propyl]-N'-methylcarbamimidoyl]amino]ethyl]acetamide;hydroiodide
CID 111407116
N-[2-[[N-[3-(azepan-1-yl)propyl]-N'-methylcarbamimidoyl]amino]ethyl]-2-cyclopentylacetamide;hydroiodide
CID 111324449
2-cyclopentyl-N-[2-[[N-[3-(cyclopropylmethoxy)propyl]-N'-methylcarbamimidoyl]amino]ethyl]acetamide;hydroiodide
CID 111392658
N-[2-[[N-(3-cyclohexyloxypropyl)-N'-methylcarbamimidoyl]amino]ethyl]-2-cyclopentylacetamide
CID 111397998
2-cyclopentyl-N-[2-[[N-(3-ethoxy-4-methylpentyl)-N'-methylcarbamimidoyl]amino]ethyl]acetamide
CID 111716928
2-cycloheptyl-N-[2-(propan-2-ylamino)ethyl]acetamide
CID 114458404

Frequently Asked Questions

What is the IUPAC name of 2-cyclohexyl-N-[2-[[N-[2-[di(propan-2-yl)amino]ethyl]-N'-methylcarbamimidoyl]amino]ethyl]acetamide;hydroiodide?
The IUPAC name of 2-cyclohexyl-N-[2-[[N-[2-[di(propan-2-yl)amino]ethyl]-N'-methylcarbamimidoyl]amino]ethyl]acetamide;hydroiodide (CID 111248352) is 2-cyclohexyl-N-[2-[[N-[2-[di(propan-2-yl)amino]ethyl]-N'-methylcarbamimidoyl]amino]ethyl]acetamide;hydroiodide.
What is the SMILES notation for 2-cyclohexyl-N-[2-[[N-[2-[di(propan-2-yl)amino]ethyl]-N'-methylcarbamimidoyl]amino]ethyl]acetamide;hydroiodide?
The canonical SMILES for 2-cyclohexyl-N-[2-[[N-[2-[di(propan-2-yl)amino]ethyl]-N'-methylcarbamimidoyl]amino]ethyl]acetamide;hydroiodide is C/N=C(/NCCNC(=O)CC1CCCCC1)NCCN(C(C)C)C(C)C.I.
What is the InChIKey of 2-cyclohexyl-N-[2-[[N-[2-[di(propan-2-yl)amino]ethyl]-N'-methylcarbamimidoyl]amino]ethyl]acetamide;hydroiodide?
The InChIKey is GUPNVJYONMUDCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H41N5O.HI/c1-16(2)25(17(3)4)14-13-24-20(21-5)23-12-11-22-19(26)15-18-9-7-6-8-10-18;/h16-18H,6-15H2,1-5H3,(H,22,26)(H2,21,23,24);1H.
What are the key properties of 2-cyclohexyl-N-[2-[[N-[2-[di(propan-2-yl)amino]ethyl]-N'-methylcarbamimidoyl]amino]ethyl]acetamide;hydroiodide?
2-cyclohexyl-N-[2-[[N-[2-[di(propan-2-yl)amino]ethyl]-N'-methylcarbamimidoyl]amino]ethyl]acetamide;hydroiodide has a molecular weight of 495.49 g/mol, XLogP of 2.97, 10 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclohexyl-N-[2-[[N-[2-[di(propan-2-yl)amino]ethyl]-N'-methylcarbamimidoyl]amino]ethyl]acetamide;hydroiodide is sourced from PubChem (CID 111248352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).