N-[3-[[[N-[(4-methoxyphenyl)methyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]oxolane-2-carboxamide

C22H28N4O3 — CID 111181859

IUPACN-[3-[[[N-[(4-methoxyphenyl)methyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]oxolane-2-carboxamide
SMILESC/N=C(\NCc1ccc(OC)cc1)NCc1cccc(NC(=O)C2CCCO2)c1
InChIInChI=1S/C22H28N4O3/c1-23-22(24-14-16-8-10-19(28-2)11-9-16)25-15-17-5-3-6-18(13-17)26-21(27)20-7-4-12-29-20/h3,5-6,8-11,13,20H,4,7,12,14-15H2,1-2H3,(H,26,27)(H2,23,24,25)
InChIKeyXJQXNUANKYPLFJ-UHFFFAOYSA-N
MW396.49 g/mol
LogP2.68
Rot. Bonds7

About N-[3-[[[N-[(4-methoxyphenyl)methyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]oxolane-2-carboxamide

N-[3-[[[N-[(4-methoxyphenyl)methyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]oxolane-2-carboxamide (PubChem CID 111181859) has the molecular formula C22H28N4O3 and a molecular weight of 396.49 g/mol. Its IUPAC name is N-[3-[[[N-[(4-methoxyphenyl)methyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]oxolane-2-carboxamide.

Molecular Properties

Compound NameN-[3-[[[N-[(4-methoxyphenyl)methyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]oxolane-2-carboxamide
PubChem CID111181859
Molecular FormulaC22H28N4O3
Molecular Weight396.49 g/mol
Exact Mass396.22
IUPAC NameN-[3-[[[N-[(4-methoxyphenyl)methyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]oxolane-2-carboxamide
SMILESC/N=C(\NCc1ccc(OC)cc1)NCc1cccc(NC(=O)C2CCCO2)c1
InChIInChI=1S/C22H28N4O3/c1-23-22(24-14-16-8-10-19(28-2)11-9-16)25-15-17-5-3-6-18(13-17)26-21(27)20-7-4-12-29-20/h3,5-6,8-11,13,20H,4,7,12,14-15H2,1-2H3,(H,26,27)(H2,23,24,25)
InChIKeyXJQXNUANKYPLFJ-UHFFFAOYSA-N
XLogP2.68
TPSA83.98 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.49
LogP ≤ 52.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

N-[3-[[[N-[(4-methoxyphenyl)methyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]oxolane-2-carboxamide;hydroiodide
CID 111181858
N-[3-[[(N,N'-dimethylcarbamimidoyl)amino]methyl]phenyl]oxolane-2-carboxamide
CID 110918378
N-[3-[[[N'-methyl-N-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]carbamimidoyl]amino]methyl]phenyl]oxolane-2-carboxamide;hydroiodide
CID 111393502
N-[3-[[[N-[(4-methoxyphenyl)methyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]cyclobutanecarboxamide;hydroiodide
CID 111183227
N-[3-[[[N-[2-(3-methoxy-4-methylphenyl)ethyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]oxolane-2-carboxamide
CID 111588849
N-[3-[[[N-[(2-ethylphenyl)methyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]oxolane-2-carboxamide;hydroiodide
CID 111636384
N-[3-[[(N'-methyl-N-propan-2-ylcarbamimidoyl)amino]methyl]phenyl]oxolane-2-carboxamide;hydroiodide
CID 111124506
N-[3-[[[N-[(3-fluoro-4-methylphenyl)methyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]oxolane-2-carboxamide;hydroiodide
CID 111846552
N-[3-[[[N-[2-(4-fluorophenoxy)propyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]oxolane-2-carboxamide
CID 111678112
N-[3-[[[N'-methyl-N-[(2-methylphenyl)methyl]carbamimidoyl]amino]methyl]phenyl]oxolane-2-carboxamide;hydroiodide
CID 111359089
N-[3-[[[N'-methyl-N-(thiophen-2-ylmethyl)carbamimidoyl]amino]methyl]phenyl]oxolane-2-carboxamide;hydroiodide
CID 111259068
N-[3-[[[N-[(2-fluorophenyl)methyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]oxolane-2-carboxamide
CID 111265977

Frequently Asked Questions

What is the IUPAC name of N-[3-[[[N-[(4-methoxyphenyl)methyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]oxolane-2-carboxamide?
The IUPAC name of N-[3-[[[N-[(4-methoxyphenyl)methyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]oxolane-2-carboxamide (CID 111181859) is N-[3-[[[N-[(4-methoxyphenyl)methyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]oxolane-2-carboxamide.
What is the SMILES notation for N-[3-[[[N-[(4-methoxyphenyl)methyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]oxolane-2-carboxamide?
The canonical SMILES for N-[3-[[[N-[(4-methoxyphenyl)methyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]oxolane-2-carboxamide is C/N=C(\NCc1ccc(OC)cc1)NCc1cccc(NC(=O)C2CCCO2)c1.
What is the InChIKey of N-[3-[[[N-[(4-methoxyphenyl)methyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]oxolane-2-carboxamide?
The InChIKey is XJQXNUANKYPLFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N4O3/c1-23-22(24-14-16-8-10-19(28-2)11-9-16)25-15-17-5-3-6-18(13-17)26-21(27)20-7-4-12-29-20/h3,5-6,8-11,13,20H,4,7,12,14-15H2,1-2H3,(H,26,27)(H2,23,24,25).
What are the key properties of N-[3-[[[N-[(4-methoxyphenyl)methyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]oxolane-2-carboxamide?
N-[3-[[[N-[(4-methoxyphenyl)methyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]oxolane-2-carboxamide has a molecular weight of 396.49 g/mol, XLogP of 2.68, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[[N-[(4-methoxyphenyl)methyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]oxolane-2-carboxamide is sourced from PubChem (CID 111181859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).