1-[4-[[N-[3-(furan-2-ylmethoxy)propyl]-N'-methylcarbamimidoyl]amino]butyl]piperidine-4-carboxamide

C20H35N5O3 — CID 111399317

IUPAC1-[4-[[N-[3-(furan-2-ylmethoxy)propyl]-N'-methylcarbamimidoyl]amino]butyl]piperidine-4-carboxamide
SMILESC/N=C(/NCCCCN1CCC(C(N)=O)CC1)NCCCOCc1ccco1
InChIInChI=1S/C20H35N5O3/c1-22-20(24-10-5-14-27-16-18-6-4-15-28-18)23-9-2-3-11-25-12-7-17(8-13-25)19(21)26/h4,6,15,17H,2-3,5,7-14,16H2,1H3,(H2,21,26)(H2,22,23,24)
InChIKeyTWGIUFFCDAAONZ-UHFFFAOYSA-N
MW393.53 g/mol
LogP1.33
Rot. Bonds12

About 1-[4-[[N-[3-(furan-2-ylmethoxy)propyl]-N'-methylcarbamimidoyl]amino]butyl]piperidine-4-carboxamide

1-[4-[[N-[3-(furan-2-ylmethoxy)propyl]-N'-methylcarbamimidoyl]amino]butyl]piperidine-4-carboxamide (PubChem CID 111399317) has the molecular formula C20H35N5O3 and a molecular weight of 393.53 g/mol. Its IUPAC name is 1-[4-[[N-[3-(furan-2-ylmethoxy)propyl]-N'-methylcarbamimidoyl]amino]butyl]piperidine-4-carboxamide.

Molecular Properties

Compound Name1-[4-[[N-[3-(furan-2-ylmethoxy)propyl]-N'-methylcarbamimidoyl]amino]butyl]piperidine-4-carboxamide
PubChem CID111399317
Molecular FormulaC20H35N5O3
Molecular Weight393.53 g/mol
Exact Mass393.27
IUPAC Name1-[4-[[N-[3-(furan-2-ylmethoxy)propyl]-N'-methylcarbamimidoyl]amino]butyl]piperidine-4-carboxamide
SMILESC/N=C(/NCCCCN1CCC(C(N)=O)CC1)NCCCOCc1ccco1
InChIInChI=1S/C20H35N5O3/c1-22-20(24-10-5-14-27-16-18-6-4-15-28-18)23-9-2-3-11-25-12-7-17(8-13-25)19(21)26/h4,6,15,17H,2-3,5,7-14,16H2,1H3,(H2,21,26)(H2,22,23,24)
InChIKeyTWGIUFFCDAAONZ-UHFFFAOYSA-N
XLogP1.33
TPSA105.12 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.53
LogP ≤ 51.33
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

1-[4-[[N'-methyl-N-(2-phenoxyethyl)carbamimidoyl]amino]butyl]piperidine-4-carboxamide
CID 111005067
1-[3-(furan-2-ylmethoxy)propyl]-2-methyl-3-[3-(4-phenylpiperazin-1-yl)propyl]guanidine
CID 111398783
1-[4-[[N'-methyl-N-(2-phenoxyethyl)carbamimidoyl]amino]butyl]piperidine-4-carboxamide;hydroiodide
CID 111005066
1-[4-[[N-[3-(2-methoxyethoxy)propyl]-N'-methylcarbamimidoyl]amino]butyl]piperidine-4-carboxamide
CID 111405435
1-[3-(4-benzylpiperazin-1-yl)propyl]-3-[3-(furan-2-ylmethoxy)propyl]-2-methylguanidine;hydroiodide
CID 111398810
1-(cyclopropylmethyl)-3-[3-(furan-2-ylmethoxy)propyl]-2-methylguanidine
CID 111398997
1-[3-(furan-2-ylmethoxy)propyl]-3-[4-(2-methoxyethoxy)butyl]-2-methylguanidine
CID 111399917
1-(cyclopropylmethyl)-3-[3-(furan-2-ylmethoxy)propyl]-2-methylguanidine;hydroiodide
CID 111398996
1-[4-[[N'-methyl-N-[3-(1-phenylethoxy)propyl]carbamimidoyl]amino]butyl]piperidine-4-carboxamide
CID 111403261
1-[3-(furan-2-ylmethoxy)propyl]-2-methyl-3-[3-(2-methylpiperidin-1-yl)-3-oxopropyl]guanidine;hydroiodide
CID 111398922
1-[3-(furan-2-ylmethoxy)propyl]-2-methyl-3-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]guanidine
CID 111399321
1-[4-[[N'-methyl-N-(3-phenylpropyl)carbamimidoyl]amino]butyl]piperidine-4-carboxamide;hydroiodide
CID 111200077

Frequently Asked Questions

What is the IUPAC name of 1-[4-[[N-[3-(furan-2-ylmethoxy)propyl]-N'-methylcarbamimidoyl]amino]butyl]piperidine-4-carboxamide?
The IUPAC name of 1-[4-[[N-[3-(furan-2-ylmethoxy)propyl]-N'-methylcarbamimidoyl]amino]butyl]piperidine-4-carboxamide (CID 111399317) is 1-[4-[[N-[3-(furan-2-ylmethoxy)propyl]-N'-methylcarbamimidoyl]amino]butyl]piperidine-4-carboxamide.
What is the SMILES notation for 1-[4-[[N-[3-(furan-2-ylmethoxy)propyl]-N'-methylcarbamimidoyl]amino]butyl]piperidine-4-carboxamide?
The canonical SMILES for 1-[4-[[N-[3-(furan-2-ylmethoxy)propyl]-N'-methylcarbamimidoyl]amino]butyl]piperidine-4-carboxamide is C/N=C(/NCCCCN1CCC(C(N)=O)CC1)NCCCOCc1ccco1.
What is the InChIKey of 1-[4-[[N-[3-(furan-2-ylmethoxy)propyl]-N'-methylcarbamimidoyl]amino]butyl]piperidine-4-carboxamide?
The InChIKey is TWGIUFFCDAAONZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H35N5O3/c1-22-20(24-10-5-14-27-16-18-6-4-15-28-18)23-9-2-3-11-25-12-7-17(8-13-25)19(21)26/h4,6,15,17H,2-3,5,7-14,16H2,1H3,(H2,21,26)(H2,22,23,24).
What are the key properties of 1-[4-[[N-[3-(furan-2-ylmethoxy)propyl]-N'-methylcarbamimidoyl]amino]butyl]piperidine-4-carboxamide?
1-[4-[[N-[3-(furan-2-ylmethoxy)propyl]-N'-methylcarbamimidoyl]amino]butyl]piperidine-4-carboxamide has a molecular weight of 393.53 g/mol, XLogP of 1.33, 12 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[N-[3-(furan-2-ylmethoxy)propyl]-N'-methylcarbamimidoyl]amino]butyl]piperidine-4-carboxamide is sourced from PubChem (CID 111399317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).