N-[2-[[N'-methyl-N-(1-propan-2-ylpiperidin-4-yl)carbamimidoyl]amino]ethyl]furan-2-carboxamide;hydroiodide

C17H30IN5O2 — CID 111316939

IUPACN-[2-[[N'-methyl-N-(1-propan-2-ylpiperidin-4-yl)carbamimidoyl]amino]ethyl]furan-2-carboxamide;hydroiodide
SMILESC/N=C(\NCCNC(=O)c1ccco1)NC1CCN(C(C)C)CC1.I
InChIInChI=1S/C17H29N5O2.HI/c1-13(2)22-10-6-14(7-11-22)21-17(18-3)20-9-8-19-16(23)15-5-4-12-24-15;/h4-5,12-14H,6-11H2,1-3H3,(H,19,23)(H2,18,20,21);1H
InChIKeyOPXZFOOIBDFIJB-UHFFFAOYSA-N
MW463.36 g/mol
LogP1.67
Rot. Bonds6

About N-[2-[[N'-methyl-N-(1-propan-2-ylpiperidin-4-yl)carbamimidoyl]amino]ethyl]furan-2-carboxamide;hydroiodide

N-[2-[[N'-methyl-N-(1-propan-2-ylpiperidin-4-yl)carbamimidoyl]amino]ethyl]furan-2-carboxamide;hydroiodide (PubChem CID 111316939) has the molecular formula C17H30IN5O2 and a molecular weight of 463.36 g/mol. Its IUPAC name is N-[2-[[N'-methyl-N-(1-propan-2-ylpiperidin-4-yl)carbamimidoyl]amino]ethyl]furan-2-carboxamide;hydroiodide.

Molecular Properties

Compound NameN-[2-[[N'-methyl-N-(1-propan-2-ylpiperidin-4-yl)carbamimidoyl]amino]ethyl]furan-2-carboxamide;hydroiodide
PubChem CID111316939
Molecular FormulaC17H30IN5O2
Molecular Weight463.36 g/mol
Exact Mass463.14
IUPAC NameN-[2-[[N'-methyl-N-(1-propan-2-ylpiperidin-4-yl)carbamimidoyl]amino]ethyl]furan-2-carboxamide;hydroiodide
SMILESC/N=C(\NCCNC(=O)c1ccco1)NC1CCN(C(C)C)CC1.I
InChIInChI=1S/C17H29N5O2.HI/c1-13(2)22-10-6-14(7-11-22)21-17(18-3)20-9-8-19-16(23)15-5-4-12-24-15;/h4-5,12-14H,6-11H2,1-3H3,(H,19,23)(H2,18,20,21);1H
InChIKeyOPXZFOOIBDFIJB-UHFFFAOYSA-N
XLogP1.67
TPSA81.90 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.36
LogP ≤ 51.67
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'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

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N-[4-[2-[[N'-methyl-N-(1-propan-2-ylpiperidin-4-yl)carbamimidoyl]amino]ethyl]phenyl]acetamide
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1-[3-(4-benzylpiperazin-1-yl)propyl]-2-methyl-3-(1-propan-2-ylpiperidin-4-yl)guanidine;hydroiodide
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Frequently Asked Questions

What is the IUPAC name of N-[2-[[N'-methyl-N-(1-propan-2-ylpiperidin-4-yl)carbamimidoyl]amino]ethyl]furan-2-carboxamide;hydroiodide?
The IUPAC name of N-[2-[[N'-methyl-N-(1-propan-2-ylpiperidin-4-yl)carbamimidoyl]amino]ethyl]furan-2-carboxamide;hydroiodide (CID 111316939) is N-[2-[[N'-methyl-N-(1-propan-2-ylpiperidin-4-yl)carbamimidoyl]amino]ethyl]furan-2-carboxamide;hydroiodide.
What is the SMILES notation for N-[2-[[N'-methyl-N-(1-propan-2-ylpiperidin-4-yl)carbamimidoyl]amino]ethyl]furan-2-carboxamide;hydroiodide?
The canonical SMILES for N-[2-[[N'-methyl-N-(1-propan-2-ylpiperidin-4-yl)carbamimidoyl]amino]ethyl]furan-2-carboxamide;hydroiodide is C/N=C(\NCCNC(=O)c1ccco1)NC1CCN(C(C)C)CC1.I.
What is the InChIKey of N-[2-[[N'-methyl-N-(1-propan-2-ylpiperidin-4-yl)carbamimidoyl]amino]ethyl]furan-2-carboxamide;hydroiodide?
The InChIKey is OPXZFOOIBDFIJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H29N5O2.HI/c1-13(2)22-10-6-14(7-11-22)21-17(18-3)20-9-8-19-16(23)15-5-4-12-24-15;/h4-5,12-14H,6-11H2,1-3H3,(H,19,23)(H2,18,20,21);1H.
What are the key properties of N-[2-[[N'-methyl-N-(1-propan-2-ylpiperidin-4-yl)carbamimidoyl]amino]ethyl]furan-2-carboxamide;hydroiodide?
N-[2-[[N'-methyl-N-(1-propan-2-ylpiperidin-4-yl)carbamimidoyl]amino]ethyl]furan-2-carboxamide;hydroiodide has a molecular weight of 463.36 g/mol, XLogP of 1.67, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[N'-methyl-N-(1-propan-2-ylpiperidin-4-yl)carbamimidoyl]amino]ethyl]furan-2-carboxamide;hydroiodide is sourced from PubChem (CID 111316939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).