3-methyl-N-[3-[[N'-methyl-N-[3-(4-methylpiperidin-1-yl)propyl]carbamimidoyl]amino]propyl]furan-2-carboxamide

C20H35N5O2 — CID 111776274

IUPAC3-methyl-N-[3-[[N'-methyl-N-[3-(4-methylpiperidin-1-yl)propyl]carbamimidoyl]amino]propyl]furan-2-carboxamide
SMILESC/N=C(\NCCCNC(=O)c1occc1C)NCCCN1CCC(C)CC1
InChIInChI=1S/C20H35N5O2/c1-16-6-13-25(14-7-16)12-5-11-24-20(21-3)23-10-4-9-22-19(26)18-17(2)8-15-27-18/h8,15-16H,4-7,9-14H2,1-3H3,(H,22,26)(H2,21,23,24)
InChIKeyMXHHUFCJNPZXKG-UHFFFAOYSA-N
MW377.53 g/mol
LogP1.99
Rot. Bonds9

About 3-methyl-N-[3-[[N'-methyl-N-[3-(4-methylpiperidin-1-yl)propyl]carbamimidoyl]amino]propyl]furan-2-carboxamide

3-methyl-N-[3-[[N'-methyl-N-[3-(4-methylpiperidin-1-yl)propyl]carbamimidoyl]amino]propyl]furan-2-carboxamide (PubChem CID 111776274) has the molecular formula C20H35N5O2 and a molecular weight of 377.53 g/mol. Its IUPAC name is 3-methyl-N-[3-[[N'-methyl-N-[3-(4-methylpiperidin-1-yl)propyl]carbamimidoyl]amino]propyl]furan-2-carboxamide.

Molecular Properties

Compound Name3-methyl-N-[3-[[N'-methyl-N-[3-(4-methylpiperidin-1-yl)propyl]carbamimidoyl]amino]propyl]furan-2-carboxamide
PubChem CID111776274
Molecular FormulaC20H35N5O2
Molecular Weight377.53 g/mol
Exact Mass377.28
IUPAC Name3-methyl-N-[3-[[N'-methyl-N-[3-(4-methylpiperidin-1-yl)propyl]carbamimidoyl]amino]propyl]furan-2-carboxamide
SMILESC/N=C(\NCCCNC(=O)c1occc1C)NCCCN1CCC(C)CC1
InChIInChI=1S/C20H35N5O2/c1-16-6-13-25(14-7-16)12-5-11-24-20(21-3)23-10-4-9-22-19(26)18-17(2)8-15-27-18/h8,15-16H,4-7,9-14H2,1-3H3,(H,22,26)(H2,21,23,24)
InChIKeyMXHHUFCJNPZXKG-UHFFFAOYSA-N
XLogP1.99
TPSA81.90 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.53
LogP ≤ 51.99
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

N-[3-[[ethylamino-[3-(4-methylpiperidin-1-yl)propylamino]methylidene]amino]propyl]-3-methylfuran-2-carboxamide
CID 111776268
N-[3-[[ethylamino-[3-(4-methylpiperidin-1-yl)propylamino]methylidene]amino]propyl]-3-methylfuran-2-carboxamide;hydroiodide
CID 111776267
3-methyl-N-[3-[[N'-methyl-N-(4-methylcyclohexyl)carbamimidoyl]amino]propyl]furan-2-carboxamide
CID 111774252
N-[2-[[N'-methyl-N-[3-(4-methylpiperidin-1-yl)propyl]carbamimidoyl]amino]ethyl]furan-2-carboxamide
CID 111386974
N-[3-[[N-(1-benzylpiperidin-4-yl)-N'-methylcarbamimidoyl]amino]propyl]-3-methylfuran-2-carboxamide;hydroiodide
CID 111771135
2-chloro-N-[2-[[N'-methyl-N-[3-(4-methylpiperidin-1-yl)propyl]carbamimidoyl]amino]ethyl]benzamide
CID 111386582
3-methyl-N-[3-[[N'-methyl-N-(3-phenylpropyl)carbamimidoyl]amino]propyl]furan-2-carboxamide
CID 111773264
3-methyl-N-[3-[[N'-methyl-N-(2-methyl-2-piperidin-1-ylpropyl)carbamimidoyl]amino]propyl]furan-2-carboxamide
CID 111775018
3-methyl-N-[3-[[N'-methyl-N-[[4-(piperidin-1-ylmethyl)phenyl]methyl]carbamimidoyl]amino]propyl]furan-2-carboxamide;hydroiodide
CID 111776845
3-methyl-N-[3-[[N'-methyl-N-(3,3,3-trifluoropropyl)carbamimidoyl]amino]propyl]furan-2-carboxamide;hydroiodide
CID 109471502
3-methyl-N-[3-[[N'-methyl-N-[[4-(2-methylpropyl)morpholin-2-yl]methyl]carbamimidoyl]amino]propyl]furan-2-carboxamide
CID 111775874
2-methyl-1-[4-(4-methylpiperidin-1-yl)butyl]-3-(2-phenylethyl)guanidine
CID 111135431

Frequently Asked Questions

What is the IUPAC name of 3-methyl-N-[3-[[N'-methyl-N-[3-(4-methylpiperidin-1-yl)propyl]carbamimidoyl]amino]propyl]furan-2-carboxamide?
The IUPAC name of 3-methyl-N-[3-[[N'-methyl-N-[3-(4-methylpiperidin-1-yl)propyl]carbamimidoyl]amino]propyl]furan-2-carboxamide (CID 111776274) is 3-methyl-N-[3-[[N'-methyl-N-[3-(4-methylpiperidin-1-yl)propyl]carbamimidoyl]amino]propyl]furan-2-carboxamide.
What is the SMILES notation for 3-methyl-N-[3-[[N'-methyl-N-[3-(4-methylpiperidin-1-yl)propyl]carbamimidoyl]amino]propyl]furan-2-carboxamide?
The canonical SMILES for 3-methyl-N-[3-[[N'-methyl-N-[3-(4-methylpiperidin-1-yl)propyl]carbamimidoyl]amino]propyl]furan-2-carboxamide is C/N=C(\NCCCNC(=O)c1occc1C)NCCCN1CCC(C)CC1.
What is the InChIKey of 3-methyl-N-[3-[[N'-methyl-N-[3-(4-methylpiperidin-1-yl)propyl]carbamimidoyl]amino]propyl]furan-2-carboxamide?
The InChIKey is MXHHUFCJNPZXKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H35N5O2/c1-16-6-13-25(14-7-16)12-5-11-24-20(21-3)23-10-4-9-22-19(26)18-17(2)8-15-27-18/h8,15-16H,4-7,9-14H2,1-3H3,(H,22,26)(H2,21,23,24).
What are the key properties of 3-methyl-N-[3-[[N'-methyl-N-[3-(4-methylpiperidin-1-yl)propyl]carbamimidoyl]amino]propyl]furan-2-carboxamide?
3-methyl-N-[3-[[N'-methyl-N-[3-(4-methylpiperidin-1-yl)propyl]carbamimidoyl]amino]propyl]furan-2-carboxamide has a molecular weight of 377.53 g/mol, XLogP of 1.99, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-N-[3-[[N'-methyl-N-[3-(4-methylpiperidin-1-yl)propyl]carbamimidoyl]amino]propyl]furan-2-carboxamide is sourced from PubChem (CID 111776274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).