N-[3-[[[N-(2-methoxy-3,3-dimethylbutyl)-N'-methylcarbamimidoyl]amino]methyl]phenyl]cyclopentanecarboxamide;hydroiodide

C22H37IN4O2 — CID 111711040

IUPACN-[3-[[[N-(2-methoxy-3,3-dimethylbutyl)-N'-methylcarbamimidoyl]amino]methyl]phenyl]cyclopentanecarboxamide;hydroiodide
SMILESC/N=C(/NCc1cccc(NC(=O)C2CCCC2)c1)NCC(OC)C(C)(C)C.I
InChIInChI=1S/C22H36N4O2.HI/c1-22(2,3)19(28-5)15-25-21(23-4)24-14-16-9-8-12-18(13-16)26-20(27)17-10-6-7-11-17;/h8-9,12-13,17,19H,6-7,10-11,14-15H2,1-5H3,(H,26,27)(H2,23,24,25);1H
InChIKeyYEDUURRGTZCSMZ-UHFFFAOYSA-N
MW516.47 g/mol
LogP4.16
Rot. Bonds7

About N-[3-[[[N-(2-methoxy-3,3-dimethylbutyl)-N'-methylcarbamimidoyl]amino]methyl]phenyl]cyclopentanecarboxamide;hydroiodide

N-[3-[[[N-(2-methoxy-3,3-dimethylbutyl)-N'-methylcarbamimidoyl]amino]methyl]phenyl]cyclopentanecarboxamide;hydroiodide (PubChem CID 111711040) has the molecular formula C22H37IN4O2 and a molecular weight of 516.47 g/mol. Its IUPAC name is N-[3-[[[N-(2-methoxy-3,3-dimethylbutyl)-N'-methylcarbamimidoyl]amino]methyl]phenyl]cyclopentanecarboxamide;hydroiodide.

Molecular Properties

Compound NameN-[3-[[[N-(2-methoxy-3,3-dimethylbutyl)-N'-methylcarbamimidoyl]amino]methyl]phenyl]cyclopentanecarboxamide;hydroiodide
PubChem CID111711040
Molecular FormulaC22H37IN4O2
Molecular Weight516.47 g/mol
Exact Mass516.20
IUPAC NameN-[3-[[[N-(2-methoxy-3,3-dimethylbutyl)-N'-methylcarbamimidoyl]amino]methyl]phenyl]cyclopentanecarboxamide;hydroiodide
SMILESC/N=C(/NCc1cccc(NC(=O)C2CCCC2)c1)NCC(OC)C(C)(C)C.I
InChIInChI=1S/C22H36N4O2.HI/c1-22(2,3)19(28-5)15-25-21(23-4)24-14-16-9-8-12-18(13-16)26-20(27)17-10-6-7-11-17;/h8-9,12-13,17,19H,6-7,10-11,14-15H2,1-5H3,(H,26,27)(H2,23,24,25);1H
InChIKeyYEDUURRGTZCSMZ-UHFFFAOYSA-N
XLogP4.16
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 ≤ 54.16
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-[3-[[[N-(2-methoxy-3,3-dimethylbutyl)-N'-methylcarbamimidoyl]amino]methyl]phenyl]cyclobutanecarboxamide;hydroiodide
CID 111710286
N-[3-[[[N-(2-methoxy-2-methylpropyl)-N'-methylcarbamimidoyl]amino]methyl]phenyl]cyclohexanecarboxamide
CID 111605545
N-[3-[[[N-(2-methoxy-3,3-dimethylbutyl)-N'-methylcarbamimidoyl]amino]methyl]phenyl]-2-methylbutanamide
CID 111710149
N-[3-[[[N-[(4-methoxyphenyl)methyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]cyclobutanecarboxamide;hydroiodide
CID 111183227
N-[3-[[[N-(3-hydroxy-2-phenylpropyl)-N'-methylcarbamimidoyl]amino]methyl]phenyl]cyclohexanecarboxamide;hydroiodide
CID 109409269
N-[3-[[[N-[2-(tert-butylamino)-2-oxoethyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]cyclobutanecarboxamide;hydroiodide
CID 111383595
N-[3-[[(N-butyl-N'-methylcarbamimidoyl)amino]methyl]phenyl]cyclohexanecarboxamide;hydroiodide
CID 111149723
N-[3-[[[N'-methyl-N-(2-thiophen-3-ylpropyl)carbamimidoyl]amino]methyl]phenyl]cyclopentanecarboxamide;hydroiodide
CID 111704442
N-[3-[[[N'-methyl-N-(thiophen-3-ylmethyl)carbamimidoyl]amino]methyl]phenyl]cyclohexanecarboxamide;hydroiodide
CID 111939570
tert-butyl N-[3-[[N-[[3-(cyclobutanecarbonylamino)phenyl]methyl]-N'-methylcarbamimidoyl]amino]propyl]carbamate
CID 111886979
N-[3-[[[N-[[2-(difluoromethoxy)phenyl]methyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]cyclopentanecarboxamide;hydroiodide
CID 111866377
N-[3-[[[N'-methyl-N-(2-phenylsulfanylpropyl)carbamimidoyl]amino]methyl]phenyl]cyclobutanecarboxamide
CID 111676906

Frequently Asked Questions

What is the IUPAC name of N-[3-[[[N-(2-methoxy-3,3-dimethylbutyl)-N'-methylcarbamimidoyl]amino]methyl]phenyl]cyclopentanecarboxamide;hydroiodide?
The IUPAC name of N-[3-[[[N-(2-methoxy-3,3-dimethylbutyl)-N'-methylcarbamimidoyl]amino]methyl]phenyl]cyclopentanecarboxamide;hydroiodide (CID 111711040) is N-[3-[[[N-(2-methoxy-3,3-dimethylbutyl)-N'-methylcarbamimidoyl]amino]methyl]phenyl]cyclopentanecarboxamide;hydroiodide.
What is the SMILES notation for N-[3-[[[N-(2-methoxy-3,3-dimethylbutyl)-N'-methylcarbamimidoyl]amino]methyl]phenyl]cyclopentanecarboxamide;hydroiodide?
The canonical SMILES for N-[3-[[[N-(2-methoxy-3,3-dimethylbutyl)-N'-methylcarbamimidoyl]amino]methyl]phenyl]cyclopentanecarboxamide;hydroiodide is C/N=C(/NCc1cccc(NC(=O)C2CCCC2)c1)NCC(OC)C(C)(C)C.I.
What is the InChIKey of N-[3-[[[N-(2-methoxy-3,3-dimethylbutyl)-N'-methylcarbamimidoyl]amino]methyl]phenyl]cyclopentanecarboxamide;hydroiodide?
The InChIKey is YEDUURRGTZCSMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H36N4O2.HI/c1-22(2,3)19(28-5)15-25-21(23-4)24-14-16-9-8-12-18(13-16)26-20(27)17-10-6-7-11-17;/h8-9,12-13,17,19H,6-7,10-11,14-15H2,1-5H3,(H,26,27)(H2,23,24,25);1H.
What are the key properties of N-[3-[[[N-(2-methoxy-3,3-dimethylbutyl)-N'-methylcarbamimidoyl]amino]methyl]phenyl]cyclopentanecarboxamide;hydroiodide?
N-[3-[[[N-(2-methoxy-3,3-dimethylbutyl)-N'-methylcarbamimidoyl]amino]methyl]phenyl]cyclopentanecarboxamide;hydroiodide has a molecular weight of 516.47 g/mol, XLogP of 4.16, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[[N-(2-methoxy-3,3-dimethylbutyl)-N'-methylcarbamimidoyl]amino]methyl]phenyl]cyclopentanecarboxamide;hydroiodide is sourced from PubChem (CID 111711040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).