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

C24H29N5O3 — CID 111008655

IUPACN-[3-[[[N-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]furan-2-carboxamide
SMILESC/N=C(/NCc1cccc(NC(=O)c2ccco2)c1)NCC(c1ccco1)N1CCCC1
InChIInChI=1S/C24H29N5O3/c1-25-24(27-17-20(21-9-5-13-31-21)29-11-2-3-12-29)26-16-18-7-4-8-19(15-18)28-23(30)22-10-6-14-32-22/h4-10,13-15,20H,2-3,11-12,16-17H2,1H3,(H,28,30)(H2,25,26,27)
InChIKeyVYCFPGGUAZAJTG-UHFFFAOYSA-N
MW435.53 g/mol
LogP3.63
Rot. Bonds8

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

N-[3-[[[N-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]furan-2-carboxamide (PubChem CID 111008655) has the molecular formula C24H29N5O3 and a molecular weight of 435.53 g/mol. Its IUPAC name is N-[3-[[[N-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]furan-2-carboxamide.

Molecular Properties

Compound NameN-[3-[[[N-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]furan-2-carboxamide
PubChem CID111008655
Molecular FormulaC24H29N5O3
Molecular Weight435.53 g/mol
Exact Mass435.23
IUPAC NameN-[3-[[[N-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]furan-2-carboxamide
SMILESC/N=C(/NCc1cccc(NC(=O)c2ccco2)c1)NCC(c1ccco1)N1CCCC1
InChIInChI=1S/C24H29N5O3/c1-25-24(27-17-20(21-9-5-13-31-21)29-11-2-3-12-29)26-16-18-7-4-8-19(15-18)28-23(30)22-10-6-14-32-22/h4-10,13-15,20H,2-3,11-12,16-17H2,1H3,(H,28,30)(H2,25,26,27)
InChIKeyVYCFPGGUAZAJTG-UHFFFAOYSA-N
XLogP3.63
TPSA95.04 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.53
LogP ≤ 53.63
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-piperidin-1-ylethyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]furan-2-carboxamide
CID 111304029
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
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
N-[3-[[[N'-methyl-N-(2-phenylethyl)carbamimidoyl]amino]methyl]phenyl]furan-2-carboxamide
CID 111134401
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
methyl 4-[[[N-[2-(furan-2-yl)-2-piperidin-1-ylethyl]-N'-methylcarbamimidoyl]amino]methyl]benzoate
CID 111162267

Frequently Asked Questions

What is the IUPAC name of N-[3-[[[N-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]furan-2-carboxamide?
The IUPAC name of N-[3-[[[N-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]furan-2-carboxamide (CID 111008655) is N-[3-[[[N-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]furan-2-carboxamide.
What is the SMILES notation for N-[3-[[[N-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]furan-2-carboxamide?
The canonical SMILES for N-[3-[[[N-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]furan-2-carboxamide is C/N=C(/NCc1cccc(NC(=O)c2ccco2)c1)NCC(c1ccco1)N1CCCC1.
What is the InChIKey of N-[3-[[[N-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]furan-2-carboxamide?
The InChIKey is VYCFPGGUAZAJTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29N5O3/c1-25-24(27-17-20(21-9-5-13-31-21)29-11-2-3-12-29)26-16-18-7-4-8-19(15-18)28-23(30)22-10-6-14-32-22/h4-10,13-15,20H,2-3,11-12,16-17H2,1H3,(H,28,30)(H2,25,26,27).
What are the key properties of N-[3-[[[N-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]furan-2-carboxamide?
N-[3-[[[N-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]furan-2-carboxamide has a molecular weight of 435.53 g/mol, XLogP of 3.63, 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-pyrrolidin-1-ylethyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]furan-2-carboxamide is sourced from PubChem (CID 111008655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).