N-[3-[[[N-[(2-tert-butyloxan-3-yl)methyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]pyrrolidine-1-carboxamide;hydroiodide

C24H40IN5O2 — CID 111624329

IUPACN-[3-[[[N-[(2-tert-butyloxan-3-yl)methyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]pyrrolidine-1-carboxamide;hydroiodide
SMILESC/N=C(\NCc1cccc(NC(=O)N2CCCC2)c1)NCC1CCCOC1C(C)(C)C.I
InChIInChI=1S/C24H39N5O2.HI/c1-24(2,3)21-19(10-8-14-31-21)17-27-22(25-4)26-16-18-9-7-11-20(15-18)28-23(30)29-12-5-6-13-29;/h7,9,11,15,19,21H,5-6,8,10,12-14,16-17H2,1-4H3,(H,28,30)(H2,25,26,27);1H
InChIKeyIWYPMAJEGTXCCQ-UHFFFAOYSA-N
MW557.52 g/mol
LogP4.44
Rot. Bonds5

About N-[3-[[[N-[(2-tert-butyloxan-3-yl)methyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]pyrrolidine-1-carboxamide;hydroiodide

N-[3-[[[N-[(2-tert-butyloxan-3-yl)methyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]pyrrolidine-1-carboxamide;hydroiodide (PubChem CID 111624329) has the molecular formula C24H40IN5O2 and a molecular weight of 557.52 g/mol. Its IUPAC name is N-[3-[[[N-[(2-tert-butyloxan-3-yl)methyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]pyrrolidine-1-carboxamide;hydroiodide.

Molecular Properties

Compound NameN-[3-[[[N-[(2-tert-butyloxan-3-yl)methyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]pyrrolidine-1-carboxamide;hydroiodide
PubChem CID111624329
Molecular FormulaC24H40IN5O2
Molecular Weight557.52 g/mol
Exact Mass557.22
IUPAC NameN-[3-[[[N-[(2-tert-butyloxan-3-yl)methyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]pyrrolidine-1-carboxamide;hydroiodide
SMILESC/N=C(\NCc1cccc(NC(=O)N2CCCC2)c1)NCC1CCCOC1C(C)(C)C.I
InChIInChI=1S/C24H39N5O2.HI/c1-24(2,3)21-19(10-8-14-31-21)17-27-22(25-4)26-16-18-9-7-11-20(15-18)28-23(30)29-12-5-6-13-29;/h7,9,11,15,19,21H,5-6,8,10,12-14,16-17H2,1-4H3,(H,28,30)(H2,25,26,27);1H
InChIKeyIWYPMAJEGTXCCQ-UHFFFAOYSA-N
XLogP4.44
TPSA77.99 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500557.52
LogP ≤ 54.44
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-tert-butyloxan-3-yl)methyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]acetamide;hydroiodide
CID 111622855
N-[3-[[[N-[(2-tert-butyloxan-3-yl)methyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]cyclobutanecarboxamide;hydroiodide
CID 111623583
3-[[[N-[(2-tert-butyloxan-3-yl)methyl]-N'-methylcarbamimidoyl]amino]methyl]benzamide;hydroiodide
CID 111624097
N-[3-[[[N-[(2-tert-butyloxan-3-yl)methyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]-2-methylbutanamide
CID 111623318
3-[[[N-[(2-tert-butyloxan-3-yl)methyl]-N'-methylcarbamimidoyl]amino]methyl]-N-ethylbenzamide;hydroiodide
CID 111623127
2-[[N-[(2-tert-butyloxan-3-yl)methyl]-N'-methylcarbamimidoyl]amino]-N-(3-ethylphenyl)acetamide
CID 111624394
1-[(2-tert-butyloxan-3-yl)methyl]-3-[(3-methoxyphenyl)methyl]-2-methylguanidine;hydroiodide
CID 111624399
N-[3-[[[N'-methyl-N-[(3-methylphenyl)methyl]carbamimidoyl]amino]methyl]phenyl]pyrrolidine-1-carboxamide
CID 111899803
N-[3-[[[N'-methyl-N-[[2-(4-methylphenyl)oxan-3-yl]methyl]carbamimidoyl]amino]methyl]phenyl]acetamide;hydroiodide
CID 111619553
1-[(2-tert-butyloxan-3-yl)methyl]-2-methyl-3-[[3-[(2-methylmorpholin-4-yl)methyl]phenyl]methyl]guanidine;hydroiodide
CID 111623179
1-[(2-tert-butyloxan-3-yl)methyl]-3-[[3-(difluoromethoxy)phenyl]methyl]-2-methylguanidine
CID 111623978
N-[3-[[[N'-methyl-N-[(5-methylthiophen-2-yl)methyl]carbamimidoyl]amino]methyl]phenyl]pyrrolidine-1-carboxamide;hydroiodide
CID 111897564

Frequently Asked Questions

What is the IUPAC name of N-[3-[[[N-[(2-tert-butyloxan-3-yl)methyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]pyrrolidine-1-carboxamide;hydroiodide?
The IUPAC name of N-[3-[[[N-[(2-tert-butyloxan-3-yl)methyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]pyrrolidine-1-carboxamide;hydroiodide (CID 111624329) is N-[3-[[[N-[(2-tert-butyloxan-3-yl)methyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]pyrrolidine-1-carboxamide;hydroiodide.
What is the SMILES notation for N-[3-[[[N-[(2-tert-butyloxan-3-yl)methyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]pyrrolidine-1-carboxamide;hydroiodide?
The canonical SMILES for N-[3-[[[N-[(2-tert-butyloxan-3-yl)methyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]pyrrolidine-1-carboxamide;hydroiodide is C/N=C(\NCc1cccc(NC(=O)N2CCCC2)c1)NCC1CCCOC1C(C)(C)C.I.
What is the InChIKey of N-[3-[[[N-[(2-tert-butyloxan-3-yl)methyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]pyrrolidine-1-carboxamide;hydroiodide?
The InChIKey is IWYPMAJEGTXCCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H39N5O2.HI/c1-24(2,3)21-19(10-8-14-31-21)17-27-22(25-4)26-16-18-9-7-11-20(15-18)28-23(30)29-12-5-6-13-29;/h7,9,11,15,19,21H,5-6,8,10,12-14,16-17H2,1-4H3,(H,28,30)(H2,25,26,27);1H.
What are the key properties of N-[3-[[[N-[(2-tert-butyloxan-3-yl)methyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]pyrrolidine-1-carboxamide;hydroiodide?
N-[3-[[[N-[(2-tert-butyloxan-3-yl)methyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]pyrrolidine-1-carboxamide;hydroiodide has a molecular weight of 557.52 g/mol, XLogP of 4.44, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[[N-[(2-tert-butyloxan-3-yl)methyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]pyrrolidine-1-carboxamide;hydroiodide is sourced from PubChem (CID 111624329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).