N-[3-[[N-[3-(3-methoxypropoxy)phenyl]-N'-methylcarbamimidoyl]amino]propyl]-3-methylfuran-2-carboxamide

C21H30N4O4 — CID 109459924

IUPACN-[3-[[N-[3-(3-methoxypropoxy)phenyl]-N'-methylcarbamimidoyl]amino]propyl]-3-methylfuran-2-carboxamide
SMILESC/N=C(\NCCCNC(=O)c1occc1C)Nc1cccc(OCCCOC)c1
InChIInChI=1S/C21H30N4O4/c1-16-9-14-29-19(16)20(26)23-10-5-11-24-21(22-2)25-17-7-4-8-18(15-17)28-13-6-12-27-3/h4,7-9,14-15H,5-6,10-13H2,1-3H3,(H,23,26)(H2,22,24,25)
InChIKeyKHIVQUVLSDUDGG-UHFFFAOYSA-N
MW402.50 g/mol
LogP2.81
Rot. Bonds11

About N-[3-[[N-[3-(3-methoxypropoxy)phenyl]-N'-methylcarbamimidoyl]amino]propyl]-3-methylfuran-2-carboxamide

N-[3-[[N-[3-(3-methoxypropoxy)phenyl]-N'-methylcarbamimidoyl]amino]propyl]-3-methylfuran-2-carboxamide (PubChem CID 109459924) has the molecular formula C21H30N4O4 and a molecular weight of 402.50 g/mol. Its IUPAC name is N-[3-[[N-[3-(3-methoxypropoxy)phenyl]-N'-methylcarbamimidoyl]amino]propyl]-3-methylfuran-2-carboxamide.

Molecular Properties

Compound NameN-[3-[[N-[3-(3-methoxypropoxy)phenyl]-N'-methylcarbamimidoyl]amino]propyl]-3-methylfuran-2-carboxamide
PubChem CID109459924
Molecular FormulaC21H30N4O4
Molecular Weight402.50 g/mol
Exact Mass402.23
IUPAC NameN-[3-[[N-[3-(3-methoxypropoxy)phenyl]-N'-methylcarbamimidoyl]amino]propyl]-3-methylfuran-2-carboxamide
SMILESC/N=C(\NCCCNC(=O)c1occc1C)Nc1cccc(OCCCOC)c1
InChIInChI=1S/C21H30N4O4/c1-16-9-14-29-19(16)20(26)23-10-5-11-24-21(22-2)25-17-7-4-8-18(15-17)28-13-6-12-27-3/h4,7-9,14-15H,5-6,10-13H2,1-3H3,(H,23,26)(H2,22,24,25)
InChIKeyKHIVQUVLSDUDGG-UHFFFAOYSA-N
XLogP2.81
TPSA97.12 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.50
LogP ≤ 52.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[3-[[N-[3-(3-methoxypropoxy)phenyl]-N'-methylcarbamimidoyl]amino]propyl]carbamate
CID 109461092
methyl 5-[[N-[3-(3-methoxypropoxy)phenyl]-N'-methylcarbamimidoyl]amino]pentanoate
CID 109461516
tert-butyl N-[3-[[N-[3-(3-methoxypropoxy)phenyl]-N'-methylcarbamimidoyl]amino]propyl]carbamate;hydroiodide
CID 109461091
1-[3-(4-methoxyphenoxy)propyl]-3-[3-(3-methoxypropoxy)phenyl]-2-methylguanidine
CID 109462158
1-[3-(3-methoxypropoxy)phenyl]-2-methyl-3-(4-phenoxybutyl)guanidine;hydroiodide
CID 109460371
4-methoxy-N-[2-[[N-[3-(3-methoxypropoxy)phenyl]-N'-methylcarbamimidoyl]amino]ethyl]benzamide;hydroiodide
CID 109461855
N-[3-[[N-[2-(4-methoxyphenoxy)ethyl]-N'-methylcarbamimidoyl]amino]propyl]-3-methylfuran-2-carboxamide;hydroiodide
CID 111776817
1-[3-(3-methoxypropoxy)phenyl]-2-methyl-3-(2-methylsulfanylethyl)guanidine;hydroiodide
CID 109460785
1-[3-(3-methoxypropoxy)phenyl]-2,3-dimethylguanidine
CID 109462402
2-(4-fluorophenyl)-N-[2-[[N-[3-(3-methoxypropoxy)phenyl]-N'-methylcarbamimidoyl]amino]ethyl]acetamide;hydroiodide
CID 109460435
1-[3-[di(propan-2-yl)amino]propyl]-3-[3-(3-methoxypropoxy)phenyl]-2-methylguanidine;hydroiodide
CID 109461399
1-[3-(3-methoxypropoxy)phenyl]-2-methyl-3-(2-thiophen-2-ylethyl)guanidine
CID 109461462

Frequently Asked Questions

What is the IUPAC name of N-[3-[[N-[3-(3-methoxypropoxy)phenyl]-N'-methylcarbamimidoyl]amino]propyl]-3-methylfuran-2-carboxamide?
The IUPAC name of N-[3-[[N-[3-(3-methoxypropoxy)phenyl]-N'-methylcarbamimidoyl]amino]propyl]-3-methylfuran-2-carboxamide (CID 109459924) is N-[3-[[N-[3-(3-methoxypropoxy)phenyl]-N'-methylcarbamimidoyl]amino]propyl]-3-methylfuran-2-carboxamide.
What is the SMILES notation for N-[3-[[N-[3-(3-methoxypropoxy)phenyl]-N'-methylcarbamimidoyl]amino]propyl]-3-methylfuran-2-carboxamide?
The canonical SMILES for N-[3-[[N-[3-(3-methoxypropoxy)phenyl]-N'-methylcarbamimidoyl]amino]propyl]-3-methylfuran-2-carboxamide is C/N=C(\NCCCNC(=O)c1occc1C)Nc1cccc(OCCCOC)c1.
What is the InChIKey of N-[3-[[N-[3-(3-methoxypropoxy)phenyl]-N'-methylcarbamimidoyl]amino]propyl]-3-methylfuran-2-carboxamide?
The InChIKey is KHIVQUVLSDUDGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N4O4/c1-16-9-14-29-19(16)20(26)23-10-5-11-24-21(22-2)25-17-7-4-8-18(15-17)28-13-6-12-27-3/h4,7-9,14-15H,5-6,10-13H2,1-3H3,(H,23,26)(H2,22,24,25).
What are the key properties of N-[3-[[N-[3-(3-methoxypropoxy)phenyl]-N'-methylcarbamimidoyl]amino]propyl]-3-methylfuran-2-carboxamide?
N-[3-[[N-[3-(3-methoxypropoxy)phenyl]-N'-methylcarbamimidoyl]amino]propyl]-3-methylfuran-2-carboxamide has a molecular weight of 402.50 g/mol, XLogP of 2.81, 11 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[N-[3-(3-methoxypropoxy)phenyl]-N'-methylcarbamimidoyl]amino]propyl]-3-methylfuran-2-carboxamide is sourced from PubChem (CID 109459924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).