1-[3-[[N-(2,3-dihydro-1-benzofuran-2-ylmethyl)-N'-methylcarbamimidoyl]amino]propyl]piperidine-3-carboxamide

C20H31N5O2 — CID 111949581

IUPAC1-[3-[[N-(2,3-dihydro-1-benzofuran-2-ylmethyl)-N'-methylcarbamimidoyl]amino]propyl]piperidine-3-carboxamide
SMILESC/N=C(\NCCCN1CCCC(C(N)=O)C1)NCC1Cc2ccccc2O1
InChIInChI=1S/C20H31N5O2/c1-22-20(24-13-17-12-15-6-2-3-8-18(15)27-17)23-9-5-11-25-10-4-7-16(14-25)19(21)26/h2-3,6,8,16-17H,4-5,7,9-14H2,1H3,(H2,21,26)(H2,22,23,24)
InChIKeyDPVATTJECQVVCN-UHFFFAOYSA-N
MW373.50 g/mol
LogP0.74
Rot. Bonds7

About 1-[3-[[N-(2,3-dihydro-1-benzofuran-2-ylmethyl)-N'-methylcarbamimidoyl]amino]propyl]piperidine-3-carboxamide

1-[3-[[N-(2,3-dihydro-1-benzofuran-2-ylmethyl)-N'-methylcarbamimidoyl]amino]propyl]piperidine-3-carboxamide (PubChem CID 111949581) has the molecular formula C20H31N5O2 and a molecular weight of 373.50 g/mol. Its IUPAC name is 1-[3-[[N-(2,3-dihydro-1-benzofuran-2-ylmethyl)-N'-methylcarbamimidoyl]amino]propyl]piperidine-3-carboxamide.

Molecular Properties

Compound Name1-[3-[[N-(2,3-dihydro-1-benzofuran-2-ylmethyl)-N'-methylcarbamimidoyl]amino]propyl]piperidine-3-carboxamide
PubChem CID111949581
Molecular FormulaC20H31N5O2
Molecular Weight373.50 g/mol
Exact Mass373.25
IUPAC Name1-[3-[[N-(2,3-dihydro-1-benzofuran-2-ylmethyl)-N'-methylcarbamimidoyl]amino]propyl]piperidine-3-carboxamide
SMILESC/N=C(\NCCCN1CCCC(C(N)=O)C1)NCC1Cc2ccccc2O1
InChIInChI=1S/C20H31N5O2/c1-22-20(24-13-17-12-15-6-2-3-8-18(15)27-17)23-9-5-11-25-10-4-7-16(14-25)19(21)26/h2-3,6,8,16-17H,4-5,7,9-14H2,1H3,(H2,21,26)(H2,22,23,24)
InChIKeyDPVATTJECQVVCN-UHFFFAOYSA-N
XLogP0.74
TPSA91.98 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.50
LogP ≤ 50.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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

1-(2,3-dihydro-1-benzofuran-2-ylmethyl)-2-methyl-3-[3-(3-methylpiperidin-1-yl)propyl]guanidine
CID 111950475
1-[3-[[N'-methyl-N-[(2-methylphenyl)methyl]carbamimidoyl]amino]propyl]piperidine-3-carboxamide
CID 111359170
1-(2,3-dihydro-1-benzofuran-2-ylmethyl)-3-[4-(4-ethylpiperazin-1-yl)butyl]-2-methylguanidine;hydroiodide
CID 111949428
1-(2,3-dihydro-1-benzofuran-2-ylmethyl)-3-[3-(2,6-dimethylmorpholin-4-yl)propyl]-2-methylguanidine;hydroiodide
CID 111949830
1-(2,3-dihydro-1-benzofuran-2-ylmethyl)-2-methyl-3-[4-(2-methylpiperidin-1-yl)butyl]guanidine
CID 111949427
N-[2-[[N-(2,3-dihydro-1-benzofuran-2-ylmethyl)-N'-methylcarbamimidoyl]amino]ethyl]cyclohexanecarboxamide
CID 111949943
1-(2,3-dihydro-1-benzofuran-2-ylmethyl)-2-methyl-3-[3-(3-methylpiperidin-1-yl)-3-oxopropyl]guanidine
CID 111950001
1-[3-[[N'-methyl-N-[(1-phenylcyclopropyl)methyl]carbamimidoyl]amino]propyl]piperidine-3-carboxamide;hydroiodide
CID 111856157
N-[3-[[N-(2,3-dihydro-1-benzofuran-2-ylmethyl)-N'-methylcarbamimidoyl]amino]propyl]benzamide
CID 111949083
N-[2-[[N-(2,3-dihydro-1-benzofuran-2-ylmethyl)-N'-methylcarbamimidoyl]amino]ethyl]-2-methylpropanamide
CID 111928524
1-[3-[[N'-methyl-N-(2-thiophen-3-ylpropyl)carbamimidoyl]amino]propyl]piperidine-3-carboxamide
CID 111703990
1-[3-[(N-benzyl-N,N'-dimethylcarbamimidoyl)amino]propyl]piperidine-3-carboxamide
CID 110951080

Frequently Asked Questions

What is the IUPAC name of 1-[3-[[N-(2,3-dihydro-1-benzofuran-2-ylmethyl)-N'-methylcarbamimidoyl]amino]propyl]piperidine-3-carboxamide?
The IUPAC name of 1-[3-[[N-(2,3-dihydro-1-benzofuran-2-ylmethyl)-N'-methylcarbamimidoyl]amino]propyl]piperidine-3-carboxamide (CID 111949581) is 1-[3-[[N-(2,3-dihydro-1-benzofuran-2-ylmethyl)-N'-methylcarbamimidoyl]amino]propyl]piperidine-3-carboxamide.
What is the SMILES notation for 1-[3-[[N-(2,3-dihydro-1-benzofuran-2-ylmethyl)-N'-methylcarbamimidoyl]amino]propyl]piperidine-3-carboxamide?
The canonical SMILES for 1-[3-[[N-(2,3-dihydro-1-benzofuran-2-ylmethyl)-N'-methylcarbamimidoyl]amino]propyl]piperidine-3-carboxamide is C/N=C(\NCCCN1CCCC(C(N)=O)C1)NCC1Cc2ccccc2O1.
What is the InChIKey of 1-[3-[[N-(2,3-dihydro-1-benzofuran-2-ylmethyl)-N'-methylcarbamimidoyl]amino]propyl]piperidine-3-carboxamide?
The InChIKey is DPVATTJECQVVCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31N5O2/c1-22-20(24-13-17-12-15-6-2-3-8-18(15)27-17)23-9-5-11-25-10-4-7-16(14-25)19(21)26/h2-3,6,8,16-17H,4-5,7,9-14H2,1H3,(H2,21,26)(H2,22,23,24).
What are the key properties of 1-[3-[[N-(2,3-dihydro-1-benzofuran-2-ylmethyl)-N'-methylcarbamimidoyl]amino]propyl]piperidine-3-carboxamide?
1-[3-[[N-(2,3-dihydro-1-benzofuran-2-ylmethyl)-N'-methylcarbamimidoyl]amino]propyl]piperidine-3-carboxamide has a molecular weight of 373.50 g/mol, XLogP of 0.74, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[[N-(2,3-dihydro-1-benzofuran-2-ylmethyl)-N'-methylcarbamimidoyl]amino]propyl]piperidine-3-carboxamide is sourced from PubChem (CID 111949581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).