N-cyclohexyl-3-[[N'-methyl-N-[[2-[(2-methylpropan-2-yl)oxy]phenyl]methyl]carbamimidoyl]amino]propanamide;hydroiodide

C22H37IN4O2 — CID 111690331

IUPACN-cyclohexyl-3-[[N'-methyl-N-[[2-[(2-methylpropan-2-yl)oxy]phenyl]methyl]carbamimidoyl]amino]propanamide;hydroiodide
SMILESC/N=C(\NCCC(=O)NC1CCCCC1)NCc1ccccc1OC(C)(C)C.I
InChIInChI=1S/C22H36N4O2.HI/c1-22(2,3)28-19-13-9-8-10-17(19)16-25-21(23-4)24-15-14-20(27)26-18-11-6-5-7-12-18;/h8-10,13,18H,5-7,11-12,14-16H2,1-4H3,(H,26,27)(H2,23,24,25);1H
InChIKeyUCCKYJJDTXTUCW-UHFFFAOYSA-N
MW516.47 g/mol
LogP3.99
Rot. Bonds7

About N-cyclohexyl-3-[[N'-methyl-N-[[2-[(2-methylpropan-2-yl)oxy]phenyl]methyl]carbamimidoyl]amino]propanamide;hydroiodide

N-cyclohexyl-3-[[N'-methyl-N-[[2-[(2-methylpropan-2-yl)oxy]phenyl]methyl]carbamimidoyl]amino]propanamide;hydroiodide (PubChem CID 111690331) has the molecular formula C22H37IN4O2 and a molecular weight of 516.47 g/mol. Its IUPAC name is N-cyclohexyl-3-[[N'-methyl-N-[[2-[(2-methylpropan-2-yl)oxy]phenyl]methyl]carbamimidoyl]amino]propanamide;hydroiodide.

Molecular Properties

Compound NameN-cyclohexyl-3-[[N'-methyl-N-[[2-[(2-methylpropan-2-yl)oxy]phenyl]methyl]carbamimidoyl]amino]propanamide;hydroiodide
PubChem CID111690331
Molecular FormulaC22H37IN4O2
Molecular Weight516.47 g/mol
Exact Mass516.20
IUPAC NameN-cyclohexyl-3-[[N'-methyl-N-[[2-[(2-methylpropan-2-yl)oxy]phenyl]methyl]carbamimidoyl]amino]propanamide;hydroiodide
SMILESC/N=C(\NCCC(=O)NC1CCCCC1)NCc1ccccc1OC(C)(C)C.I
InChIInChI=1S/C22H36N4O2.HI/c1-22(2,3)28-19-13-9-8-10-17(19)16-25-21(23-4)24-15-14-20(27)26-18-11-6-5-7-12-18;/h8-10,13,18H,5-7,11-12,14-16H2,1-4H3,(H,26,27)(H2,23,24,25);1H
InChIKeyUCCKYJJDTXTUCW-UHFFFAOYSA-N
XLogP3.99
TPSA74.75 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.47
LogP ≤ 53.99
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

N-cyclohexyl-3-[[N'-methyl-N-[[2-[(2-methylpropan-2-yl)oxy]phenyl]methyl]carbamimidoyl]amino]propanamide
CID 111690332
N-cyclohexyl-3-[[N-[(2-ethylphenyl)methyl]-N'-methylcarbamimidoyl]amino]propanamide
CID 111635358
N-cyclohexyl-2-[[N'-methyl-N-[[2-(trifluoromethoxy)phenyl]methyl]carbamimidoyl]amino]acetamide
CID 111847539
N-cyclopropyl-4-[[N-[[2-(cyclopropylmethoxy)phenyl]methyl]-N'-methylcarbamimidoyl]amino]butanamide;hydroiodide
CID 111576967
N-cyclohexyl-2-[[N-[[2-(difluoromethoxy)phenyl]methyl]-N'-methylcarbamimidoyl]amino]acetamide;hydroiodide
CID 111865007
N-cyclopentyl-3-[[N'-methyl-N-[(3-methylphenyl)methyl]carbamimidoyl]amino]propanamide;hydroiodide
CID 111900894
2-cyclohexyl-N-[2-[[N-[(2-ethoxyphenyl)methyl]-N'-methylcarbamimidoyl]amino]ethyl]acetamide
CID 111880299
N-cyclohexyl-3-[[N-[(4-methoxyphenyl)methyl]-N'-methylcarbamimidoyl]amino]propanamide
CID 111183146
N-[2-[[N-[[2-(cyclopropylmethoxy)phenyl]methyl]-N'-methylcarbamimidoyl]amino]ethyl]cyclohexanecarboxamide;hydroiodide
CID 111576500
N-cyclohexyl-3-[[N'-methyl-N-[2-(2-methylphenoxy)propyl]carbamimidoyl]amino]propanamide
CID 111686358
3-[[N-[(2-ethoxyphenyl)methyl]-N'-methylcarbamimidoyl]amino]-N-propylpropanamide;hydroiodide
CID 111881700
N-benzyl-N-methyl-3-[[N'-methyl-N-[[2-[(2-methylpropan-2-yl)oxy]phenyl]methyl]carbamimidoyl]amino]propanamide
CID 111690476

Frequently Asked Questions

What is the IUPAC name of N-cyclohexyl-3-[[N'-methyl-N-[[2-[(2-methylpropan-2-yl)oxy]phenyl]methyl]carbamimidoyl]amino]propanamide;hydroiodide?
The IUPAC name of N-cyclohexyl-3-[[N'-methyl-N-[[2-[(2-methylpropan-2-yl)oxy]phenyl]methyl]carbamimidoyl]amino]propanamide;hydroiodide (CID 111690331) is N-cyclohexyl-3-[[N'-methyl-N-[[2-[(2-methylpropan-2-yl)oxy]phenyl]methyl]carbamimidoyl]amino]propanamide;hydroiodide.
What is the SMILES notation for N-cyclohexyl-3-[[N'-methyl-N-[[2-[(2-methylpropan-2-yl)oxy]phenyl]methyl]carbamimidoyl]amino]propanamide;hydroiodide?
The canonical SMILES for N-cyclohexyl-3-[[N'-methyl-N-[[2-[(2-methylpropan-2-yl)oxy]phenyl]methyl]carbamimidoyl]amino]propanamide;hydroiodide is C/N=C(\NCCC(=O)NC1CCCCC1)NCc1ccccc1OC(C)(C)C.I.
What is the InChIKey of N-cyclohexyl-3-[[N'-methyl-N-[[2-[(2-methylpropan-2-yl)oxy]phenyl]methyl]carbamimidoyl]amino]propanamide;hydroiodide?
The InChIKey is UCCKYJJDTXTUCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H36N4O2.HI/c1-22(2,3)28-19-13-9-8-10-17(19)16-25-21(23-4)24-15-14-20(27)26-18-11-6-5-7-12-18;/h8-10,13,18H,5-7,11-12,14-16H2,1-4H3,(H,26,27)(H2,23,24,25);1H.
What are the key properties of N-cyclohexyl-3-[[N'-methyl-N-[[2-[(2-methylpropan-2-yl)oxy]phenyl]methyl]carbamimidoyl]amino]propanamide;hydroiodide?
N-cyclohexyl-3-[[N'-methyl-N-[[2-[(2-methylpropan-2-yl)oxy]phenyl]methyl]carbamimidoyl]amino]propanamide;hydroiodide has a molecular weight of 516.47 g/mol, XLogP of 3.99, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclohexyl-3-[[N'-methyl-N-[[2-[(2-methylpropan-2-yl)oxy]phenyl]methyl]carbamimidoyl]amino]propanamide;hydroiodide is sourced from PubChem (CID 111690331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).