N-[4-[[[N-[2-(furan-2-yl)-2-piperidin-1-ylethyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]butanamide

C24H35N5O2 — CID 111304681

IUPACN-[4-[[[N-[2-(furan-2-yl)-2-piperidin-1-ylethyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]butanamide
SMILESCCCC(=O)Nc1ccc(CN/C(=N/C)NCC(c2ccco2)N2CCCCC2)cc1
InChIInChI=1S/C24H35N5O2/c1-3-8-23(30)28-20-12-10-19(11-13-20)17-26-24(25-2)27-18-21(22-9-7-16-31-22)29-14-5-4-6-15-29/h7,9-13,16,21H,3-6,8,14-15,17-18H2,1-2H3,(H,28,30)(H2,25,26,27)
InChIKeySCVVKFWWHITEHJ-UHFFFAOYSA-N
MW425.58 g/mol
LogP3.91
Rot. Bonds9

About N-[4-[[[N-[2-(furan-2-yl)-2-piperidin-1-ylethyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]butanamide

N-[4-[[[N-[2-(furan-2-yl)-2-piperidin-1-ylethyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]butanamide (PubChem CID 111304681) has the molecular formula C24H35N5O2 and a molecular weight of 425.58 g/mol. Its IUPAC name is N-[4-[[[N-[2-(furan-2-yl)-2-piperidin-1-ylethyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]butanamide.

Molecular Properties

Compound NameN-[4-[[[N-[2-(furan-2-yl)-2-piperidin-1-ylethyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]butanamide
PubChem CID111304681
Molecular FormulaC24H35N5O2
Molecular Weight425.58 g/mol
Exact Mass425.28
IUPAC NameN-[4-[[[N-[2-(furan-2-yl)-2-piperidin-1-ylethyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]butanamide
SMILESCCCC(=O)Nc1ccc(CN/C(=N/C)NCC(c2ccco2)N2CCCCC2)cc1
InChIInChI=1S/C24H35N5O2/c1-3-8-23(30)28-20-12-10-19(11-13-20)17-26-24(25-2)27-18-21(22-9-7-16-31-22)29-14-5-4-6-15-29/h7,9-13,16,21H,3-6,8,14-15,17-18H2,1-2H3,(H,28,30)(H2,25,26,27)
InChIKeySCVVKFWWHITEHJ-UHFFFAOYSA-N
XLogP3.91
TPSA81.90 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.58
LogP ≤ 53.91
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

1-[4-[[[N-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]-3-propan-2-ylurea
CID 111008357
methyl 4-[[[N-[2-(furan-2-yl)-2-piperidin-1-ylethyl]-N'-methylcarbamimidoyl]amino]methyl]benzoate
CID 111162267
N-[4-[2-[[N-[2-(furan-2-yl)-2-piperidin-1-ylethyl]-N'-methylcarbamimidoyl]amino]ethyl]phenyl]acetamide
CID 111303651
4-[[[N-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-N'-methylcarbamimidoyl]amino]methyl]-N-methylbenzamide
CID 111006811
1-[2-(furan-2-yl)-2-piperidin-1-ylethyl]-2-methyl-3-[(4-methylsulfonylphenyl)methyl]guanidine;hydroiodide
CID 111304294
1-[(4-cyanophenyl)methyl]-3-[2-(furan-2-yl)-2-piperidin-1-ylethyl]-2-methylguanidine
CID 111304639
2-[[N-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-N'-methylcarbamimidoyl]amino]-N-phenylacetamide;hydroiodide
CID 111007664
N-butan-2-yl-4-[[[N-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-N'-methylcarbamimidoyl]amino]methyl]benzamide;hydroiodide
CID 111007544
N-[2-(azepan-1-yl)-2-(furan-2-yl)ethyl]butanamide
CID 112503325
1-[[4-(diethylaminomethyl)phenyl]methyl]-3-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-2-methylguanidine;hydroiodide
CID 111008756
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-piperidin-1-ylethyl]-3-[[4-(2-methoxyethoxy)phenyl]methyl]-2-methylguanidine
CID 111304151

Frequently Asked Questions

What is the IUPAC name of N-[4-[[[N-[2-(furan-2-yl)-2-piperidin-1-ylethyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]butanamide?
The IUPAC name of N-[4-[[[N-[2-(furan-2-yl)-2-piperidin-1-ylethyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]butanamide (CID 111304681) is N-[4-[[[N-[2-(furan-2-yl)-2-piperidin-1-ylethyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]butanamide.
What is the SMILES notation for N-[4-[[[N-[2-(furan-2-yl)-2-piperidin-1-ylethyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]butanamide?
The canonical SMILES for N-[4-[[[N-[2-(furan-2-yl)-2-piperidin-1-ylethyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]butanamide is CCCC(=O)Nc1ccc(CN/C(=N/C)NCC(c2ccco2)N2CCCCC2)cc1.
What is the InChIKey of N-[4-[[[N-[2-(furan-2-yl)-2-piperidin-1-ylethyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]butanamide?
The InChIKey is SCVVKFWWHITEHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H35N5O2/c1-3-8-23(30)28-20-12-10-19(11-13-20)17-26-24(25-2)27-18-21(22-9-7-16-31-22)29-14-5-4-6-15-29/h7,9-13,16,21H,3-6,8,14-15,17-18H2,1-2H3,(H,28,30)(H2,25,26,27).
What are the key properties of N-[4-[[[N-[2-(furan-2-yl)-2-piperidin-1-ylethyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]butanamide?
N-[4-[[[N-[2-(furan-2-yl)-2-piperidin-1-ylethyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]butanamide has a molecular weight of 425.58 g/mol, XLogP of 3.91, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[[N-[2-(furan-2-yl)-2-piperidin-1-ylethyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]butanamide is sourced from PubChem (CID 111304681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).