N-[3-[[[N-(cyclopropylmethyl)-N'-methylcarbamimidoyl]amino]methyl]phenyl]furan-2-carboxamide;hydroiodide

C18H23IN4O2 — CID 111868123

IUPACN-[3-[[[N-(cyclopropylmethyl)-N'-methylcarbamimidoyl]amino]methyl]phenyl]furan-2-carboxamide;hydroiodide
SMILESC/N=C(/NCc1cccc(NC(=O)c2ccco2)c1)NCC1CC1.I
InChIInChI=1S/C18H22N4O2.HI/c1-19-18(20-11-13-7-8-13)21-12-14-4-2-5-15(10-14)22-17(23)16-6-3-9-24-16;/h2-6,9-10,13H,7-8,11-12H2,1H3,(H,22,23)(H2,19,20,21);1H
InChIKeyCMUUOBYVNJXDDW-UHFFFAOYSA-N
MW454.31 g/mol
LogP3.22
Rot. Bonds6

About N-[3-[[[N-(cyclopropylmethyl)-N'-methylcarbamimidoyl]amino]methyl]phenyl]furan-2-carboxamide;hydroiodide

N-[3-[[[N-(cyclopropylmethyl)-N'-methylcarbamimidoyl]amino]methyl]phenyl]furan-2-carboxamide;hydroiodide (PubChem CID 111868123) has the molecular formula C18H23IN4O2 and a molecular weight of 454.31 g/mol. Its IUPAC name is N-[3-[[[N-(cyclopropylmethyl)-N'-methylcarbamimidoyl]amino]methyl]phenyl]furan-2-carboxamide;hydroiodide.

Molecular Properties

Compound NameN-[3-[[[N-(cyclopropylmethyl)-N'-methylcarbamimidoyl]amino]methyl]phenyl]furan-2-carboxamide;hydroiodide
PubChem CID111868123
Molecular FormulaC18H23IN4O2
Molecular Weight454.31 g/mol
Exact Mass454.09
IUPAC NameN-[3-[[[N-(cyclopropylmethyl)-N'-methylcarbamimidoyl]amino]methyl]phenyl]furan-2-carboxamide;hydroiodide
SMILESC/N=C(/NCc1cccc(NC(=O)c2ccco2)c1)NCC1CC1.I
InChIInChI=1S/C18H22N4O2.HI/c1-19-18(20-11-13-7-8-13)21-12-14-4-2-5-15(10-14)22-17(23)16-6-3-9-24-16;/h2-6,9-10,13H,7-8,11-12H2,1H3,(H,22,23)(H2,19,20,21);1H
InChIKeyCMUUOBYVNJXDDW-UHFFFAOYSA-N
XLogP3.22
TPSA78.66 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.31
LogP ≤ 53.22
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-(cyclopropylmethyl)-N'-methylcarbamimidoyl]amino]methyl]phenyl]furan-2-carboxamide
CID 111868124
N-[3-[[[N-[(3,4-dimethoxyphenyl)methyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]furan-2-carboxamide
CID 111201000
N-[3-[[[N'-methyl-N-(2-phenylethyl)carbamimidoyl]amino]methyl]phenyl]furan-2-carboxamide
CID 111134401
N-[3-[[[N-[(2-methoxyphenyl)methyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]furan-2-carboxamide;hydroiodide
CID 111216112
N-[3-[[(N'-methyl-N-pentylcarbamimidoyl)amino]methyl]phenyl]furan-2-carboxamide
CID 111128629
N-[3-[[[N-(cyclopropylmethyl)-N'-methylcarbamimidoyl]amino]methyl]phenyl]-3-methylbutanamide;hydroiodide
CID 111868517
N-[3-[[[N-[(2,5-difluorophenyl)methyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]furan-2-carboxamide
CID 111902043
N-[3-[[[N'-methyl-N-[[2-[(2-methylpropan-2-yl)oxy]phenyl]methyl]carbamimidoyl]amino]methyl]phenyl]furan-2-carboxamide
CID 111690200
N-[3-[[[C-(1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)-N-methylcarbonimidoyl]amino]methyl]phenyl]furan-2-carboxamide;hydroiodide
CID 109442040
N-[3-[[[N'-methyl-N-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]carbamimidoyl]amino]methyl]phenyl]furan-2-carboxamide;hydroiodide
CID 111914517
N-[3-[[[N-[2-(diethylamino)-2-phenylethyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]furan-2-carboxamide;hydroiodide
CID 111011190
N-[3-[[[N-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]furan-2-carboxamide
CID 111008655

Frequently Asked Questions

What is the IUPAC name of N-[3-[[[N-(cyclopropylmethyl)-N'-methylcarbamimidoyl]amino]methyl]phenyl]furan-2-carboxamide;hydroiodide?
The IUPAC name of N-[3-[[[N-(cyclopropylmethyl)-N'-methylcarbamimidoyl]amino]methyl]phenyl]furan-2-carboxamide;hydroiodide (CID 111868123) is N-[3-[[[N-(cyclopropylmethyl)-N'-methylcarbamimidoyl]amino]methyl]phenyl]furan-2-carboxamide;hydroiodide.
What is the SMILES notation for N-[3-[[[N-(cyclopropylmethyl)-N'-methylcarbamimidoyl]amino]methyl]phenyl]furan-2-carboxamide;hydroiodide?
The canonical SMILES for N-[3-[[[N-(cyclopropylmethyl)-N'-methylcarbamimidoyl]amino]methyl]phenyl]furan-2-carboxamide;hydroiodide is C/N=C(/NCc1cccc(NC(=O)c2ccco2)c1)NCC1CC1.I.
What is the InChIKey of N-[3-[[[N-(cyclopropylmethyl)-N'-methylcarbamimidoyl]amino]methyl]phenyl]furan-2-carboxamide;hydroiodide?
The InChIKey is CMUUOBYVNJXDDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N4O2.HI/c1-19-18(20-11-13-7-8-13)21-12-14-4-2-5-15(10-14)22-17(23)16-6-3-9-24-16;/h2-6,9-10,13H,7-8,11-12H2,1H3,(H,22,23)(H2,19,20,21);1H.
What are the key properties of N-[3-[[[N-(cyclopropylmethyl)-N'-methylcarbamimidoyl]amino]methyl]phenyl]furan-2-carboxamide;hydroiodide?
N-[3-[[[N-(cyclopropylmethyl)-N'-methylcarbamimidoyl]amino]methyl]phenyl]furan-2-carboxamide;hydroiodide has a molecular weight of 454.31 g/mol, XLogP of 3.22, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[[N-(cyclopropylmethyl)-N'-methylcarbamimidoyl]amino]methyl]phenyl]furan-2-carboxamide;hydroiodide is sourced from PubChem (CID 111868123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).