N-[3-[[[N-[2-(furan-2-yl)-2-piperidin-1-ylethyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]furan-2-carboxamide

C25H31N5O3 — CID 111304029

IUPACN-[3-[[[N-[2-(furan-2-yl)-2-piperidin-1-ylethyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]furan-2-carboxamide
SMILESC/N=C(/NCc1cccc(NC(=O)c2ccco2)c1)NCC(c1ccco1)N1CCCCC1
InChIInChI=1S/C25H31N5O3/c1-26-25(28-18-21(22-10-6-14-32-22)30-12-3-2-4-13-30)27-17-19-8-5-9-20(16-19)29-24(31)23-11-7-15-33-23/h5-11,14-16,21H,2-4,12-13,17-18H2,1H3,(H,29,31)(H2,26,27,28)
InChIKeyQWDRZYGHGPUDPM-UHFFFAOYSA-N
MW449.56 g/mol
LogP4.02
Rot. Bonds8

About N-[3-[[[N-[2-(furan-2-yl)-2-piperidin-1-ylethyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]furan-2-carboxamide

N-[3-[[[N-[2-(furan-2-yl)-2-piperidin-1-ylethyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]furan-2-carboxamide (PubChem CID 111304029) has the molecular formula C25H31N5O3 and a molecular weight of 449.56 g/mol. Its IUPAC name is N-[3-[[[N-[2-(furan-2-yl)-2-piperidin-1-ylethyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]furan-2-carboxamide.

Molecular Properties

Compound NameN-[3-[[[N-[2-(furan-2-yl)-2-piperidin-1-ylethyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]furan-2-carboxamide
PubChem CID111304029
Molecular FormulaC25H31N5O3
Molecular Weight449.56 g/mol
Exact Mass449.24
IUPAC NameN-[3-[[[N-[2-(furan-2-yl)-2-piperidin-1-ylethyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]furan-2-carboxamide
SMILESC/N=C(/NCc1cccc(NC(=O)c2ccco2)c1)NCC(c1ccco1)N1CCCCC1
InChIInChI=1S/C25H31N5O3/c1-26-25(28-18-21(22-10-6-14-32-22)30-12-3-2-4-13-30)27-17-19-8-5-9-20(16-19)29-24(31)23-11-7-15-33-23/h5-11,14-16,21H,2-4,12-13,17-18H2,1H3,(H,29,31)(H2,26,27,28)
InChIKeyQWDRZYGHGPUDPM-UHFFFAOYSA-N
XLogP4.02
TPSA95.04 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.56
LogP ≤ 54.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]furan-2-carboxamide
CID 111008655
1-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-2-methyl-3-[(3-propan-2-yloxyphenyl)methyl]guanidine
CID 111009087
1-[[3-(dimethylamino)phenyl]methyl]-3-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-2-methylguanidine
CID 111009089
1-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-2-methyl-3-[[3-(trifluoromethyl)phenyl]methyl]guanidine
CID 111008175
1-[(3-ethoxyphenyl)methyl]-3-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-2-methylguanidine
CID 111006847
4-[[[N-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-N'-methylcarbamimidoyl]amino]methyl]-N-methylbenzamide
CID 111006811
methyl 4-[[[N-[2-(furan-2-yl)-2-piperidin-1-ylethyl]-N'-methylcarbamimidoyl]amino]methyl]benzoate
CID 111162267
1-[[3-(2,2-difluoroethoxy)phenyl]methyl]-3-[2-(furan-2-yl)-2-piperidin-1-ylethyl]-2-methylguanidine
CID 111304005
N-[4-[[[N-[2-(furan-2-yl)-2-piperidin-1-ylethyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]butanamide
CID 111304681
1-[4-[[[N-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]-3-propan-2-ylurea
CID 111008357
1-[(3-ethoxyphenyl)methyl]-3-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-2-methylguanidine;hydroiodide
CID 111006846
1-[[3-(2,2-difluoroethoxy)phenyl]methyl]-3-[2-(furan-2-yl)-2-piperidin-1-ylethyl]-2-methylguanidine;hydroiodide
CID 111304004

Frequently Asked Questions

What is the IUPAC name of N-[3-[[[N-[2-(furan-2-yl)-2-piperidin-1-ylethyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]furan-2-carboxamide?
The IUPAC name of N-[3-[[[N-[2-(furan-2-yl)-2-piperidin-1-ylethyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]furan-2-carboxamide (CID 111304029) is N-[3-[[[N-[2-(furan-2-yl)-2-piperidin-1-ylethyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]furan-2-carboxamide.
What is the SMILES notation for N-[3-[[[N-[2-(furan-2-yl)-2-piperidin-1-ylethyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]furan-2-carboxamide?
The canonical SMILES for N-[3-[[[N-[2-(furan-2-yl)-2-piperidin-1-ylethyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]furan-2-carboxamide is C/N=C(/NCc1cccc(NC(=O)c2ccco2)c1)NCC(c1ccco1)N1CCCCC1.
What is the InChIKey of N-[3-[[[N-[2-(furan-2-yl)-2-piperidin-1-ylethyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]furan-2-carboxamide?
The InChIKey is QWDRZYGHGPUDPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N5O3/c1-26-25(28-18-21(22-10-6-14-32-22)30-12-3-2-4-13-30)27-17-19-8-5-9-20(16-19)29-24(31)23-11-7-15-33-23/h5-11,14-16,21H,2-4,12-13,17-18H2,1H3,(H,29,31)(H2,26,27,28).
What are the key properties of N-[3-[[[N-[2-(furan-2-yl)-2-piperidin-1-ylethyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]furan-2-carboxamide?
N-[3-[[[N-[2-(furan-2-yl)-2-piperidin-1-ylethyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]furan-2-carboxamide has a molecular weight of 449.56 g/mol, XLogP of 4.02, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[[N-[2-(furan-2-yl)-2-piperidin-1-ylethyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]furan-2-carboxamide is sourced from PubChem (CID 111304029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).