N-butan-2-yl-4-[[[N'-methyl-N-(2-methyl-2-piperidin-1-ylpropyl)carbamimidoyl]amino]methyl]benzamide;hydroiodide

C23H40IN5O — CID 111319999

IUPACN-butan-2-yl-4-[[[N'-methyl-N-(2-methyl-2-piperidin-1-ylpropyl)carbamimidoyl]amino]methyl]benzamide;hydroiodide
SMILESCCC(C)NC(=O)c1ccc(CN/C(=N/C)NCC(C)(C)N2CCCCC2)cc1.I
InChIInChI=1S/C23H39N5O.HI/c1-6-18(2)27-21(29)20-12-10-19(11-13-20)16-25-22(24-5)26-17-23(3,4)28-14-8-7-9-15-28;/h10-13,18H,6-9,14-17H2,1-5H3,(H,27,29)(H2,24,25,26);1H
InChIKeyLIEQLRVEVIERNZ-UHFFFAOYSA-N
MW529.51 g/mol
LogP3.76
Rot. Bonds8

About N-butan-2-yl-4-[[[N'-methyl-N-(2-methyl-2-piperidin-1-ylpropyl)carbamimidoyl]amino]methyl]benzamide;hydroiodide

N-butan-2-yl-4-[[[N'-methyl-N-(2-methyl-2-piperidin-1-ylpropyl)carbamimidoyl]amino]methyl]benzamide;hydroiodide (PubChem CID 111319999) has the molecular formula C23H40IN5O and a molecular weight of 529.51 g/mol. Its IUPAC name is N-butan-2-yl-4-[[[N'-methyl-N-(2-methyl-2-piperidin-1-ylpropyl)carbamimidoyl]amino]methyl]benzamide;hydroiodide.

Molecular Properties

Compound NameN-butan-2-yl-4-[[[N'-methyl-N-(2-methyl-2-piperidin-1-ylpropyl)carbamimidoyl]amino]methyl]benzamide;hydroiodide
PubChem CID111319999
Molecular FormulaC23H40IN5O
Molecular Weight529.51 g/mol
Exact Mass529.23
IUPAC NameN-butan-2-yl-4-[[[N'-methyl-N-(2-methyl-2-piperidin-1-ylpropyl)carbamimidoyl]amino]methyl]benzamide;hydroiodide
SMILESCCC(C)NC(=O)c1ccc(CN/C(=N/C)NCC(C)(C)N2CCCCC2)cc1.I
InChIInChI=1S/C23H39N5O.HI/c1-6-18(2)27-21(29)20-12-10-19(11-13-20)16-25-22(24-5)26-17-23(3,4)28-14-8-7-9-15-28;/h10-13,18H,6-9,14-17H2,1-5H3,(H,27,29)(H2,24,25,26);1H
InChIKeyLIEQLRVEVIERNZ-UHFFFAOYSA-N
XLogP3.76
TPSA68.76 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500529.51
LogP ≤ 53.76
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

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1-[[4-(methoxymethyl)phenyl]methyl]-2-methyl-3-(2-methyl-2-piperidin-1-ylpropyl)guanidine
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N-butan-2-yl-4-[[[N'-methyl-N-(3-methylbutyl)carbamimidoyl]amino]methyl]benzamide
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N-butan-2-yl-4-[[[N-[(4-methoxyphenyl)methyl]-N'-methylcarbamimidoyl]amino]methyl]benzamide
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Frequently Asked Questions

What is the IUPAC name of N-butan-2-yl-4-[[[N'-methyl-N-(2-methyl-2-piperidin-1-ylpropyl)carbamimidoyl]amino]methyl]benzamide;hydroiodide?
The IUPAC name of N-butan-2-yl-4-[[[N'-methyl-N-(2-methyl-2-piperidin-1-ylpropyl)carbamimidoyl]amino]methyl]benzamide;hydroiodide (CID 111319999) is N-butan-2-yl-4-[[[N'-methyl-N-(2-methyl-2-piperidin-1-ylpropyl)carbamimidoyl]amino]methyl]benzamide;hydroiodide.
What is the SMILES notation for N-butan-2-yl-4-[[[N'-methyl-N-(2-methyl-2-piperidin-1-ylpropyl)carbamimidoyl]amino]methyl]benzamide;hydroiodide?
The canonical SMILES for N-butan-2-yl-4-[[[N'-methyl-N-(2-methyl-2-piperidin-1-ylpropyl)carbamimidoyl]amino]methyl]benzamide;hydroiodide is CCC(C)NC(=O)c1ccc(CN/C(=N/C)NCC(C)(C)N2CCCCC2)cc1.I.
What is the InChIKey of N-butan-2-yl-4-[[[N'-methyl-N-(2-methyl-2-piperidin-1-ylpropyl)carbamimidoyl]amino]methyl]benzamide;hydroiodide?
The InChIKey is LIEQLRVEVIERNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H39N5O.HI/c1-6-18(2)27-21(29)20-12-10-19(11-13-20)16-25-22(24-5)26-17-23(3,4)28-14-8-7-9-15-28;/h10-13,18H,6-9,14-17H2,1-5H3,(H,27,29)(H2,24,25,26);1H.
What are the key properties of N-butan-2-yl-4-[[[N'-methyl-N-(2-methyl-2-piperidin-1-ylpropyl)carbamimidoyl]amino]methyl]benzamide;hydroiodide?
N-butan-2-yl-4-[[[N'-methyl-N-(2-methyl-2-piperidin-1-ylpropyl)carbamimidoyl]amino]methyl]benzamide;hydroiodide has a molecular weight of 529.51 g/mol, XLogP of 3.76, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-butan-2-yl-4-[[[N'-methyl-N-(2-methyl-2-piperidin-1-ylpropyl)carbamimidoyl]amino]methyl]benzamide;hydroiodide is sourced from PubChem (CID 111319999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).