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

C18H31N5O2 — CID 111386974

IUPACN-[2-[[N'-methyl-N-[3-(4-methylpiperidin-1-yl)propyl]carbamimidoyl]amino]ethyl]furan-2-carboxamide
SMILESC/N=C(/NCCCN1CCC(C)CC1)NCCNC(=O)c1ccco1
InChIInChI=1S/C18H31N5O2/c1-15-6-12-23(13-7-15)11-4-8-21-18(19-2)22-10-9-20-17(24)16-5-3-14-25-16/h3,5,14-15H,4,6-13H2,1-2H3,(H,20,24)(H2,19,21,22)
InChIKeyKQBMZHMVYBPLBP-UHFFFAOYSA-N
MW349.48 g/mol
LogP1.30
Rot. Bonds8

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

N-[2-[[N'-methyl-N-[3-(4-methylpiperidin-1-yl)propyl]carbamimidoyl]amino]ethyl]furan-2-carboxamide (PubChem CID 111386974) has the molecular formula C18H31N5O2 and a molecular weight of 349.48 g/mol. Its IUPAC name is N-[2-[[N'-methyl-N-[3-(4-methylpiperidin-1-yl)propyl]carbamimidoyl]amino]ethyl]furan-2-carboxamide.

Molecular Properties

Compound NameN-[2-[[N'-methyl-N-[3-(4-methylpiperidin-1-yl)propyl]carbamimidoyl]amino]ethyl]furan-2-carboxamide
PubChem CID111386974
Molecular FormulaC18H31N5O2
Molecular Weight349.48 g/mol
Exact Mass349.25
IUPAC NameN-[2-[[N'-methyl-N-[3-(4-methylpiperidin-1-yl)propyl]carbamimidoyl]amino]ethyl]furan-2-carboxamide
SMILESC/N=C(/NCCCN1CCC(C)CC1)NCCNC(=O)c1ccco1
InChIInChI=1S/C18H31N5O2/c1-15-6-12-23(13-7-15)11-4-8-21-18(19-2)22-10-9-20-17(24)16-5-3-14-25-16/h3,5,14-15H,4,6-13H2,1-2H3,(H,20,24)(H2,19,21,22)
InChIKeyKQBMZHMVYBPLBP-UHFFFAOYSA-N
XLogP1.30
TPSA81.90 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.48
LogP ≤ 51.30
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-[2-(4-methylpiperidin-1-yl)ethyl]furan-2-carboxamide
CID 60769782
3-methyl-N-[3-[[N'-methyl-N-[3-(4-methylpiperidin-1-yl)propyl]carbamimidoyl]amino]propyl]furan-2-carboxamide
CID 111776274
2-chloro-N-[2-[[N'-methyl-N-[3-(4-methylpiperidin-1-yl)propyl]carbamimidoyl]amino]ethyl]benzamide
CID 111386582
2-methyl-1-[4-(4-methylpiperidin-1-yl)butyl]-3-(2-phenylethyl)guanidine
CID 111135431
N-[1-[3-(4-methylpiperidin-1-yl)propylamino]-1-oxo-3-phenylpropan-2-yl]furan-2-carboxamide
CID 46523666
N-[2-[[N'-methyl-N-[3-(4-methylpiperidin-1-yl)propyl]carbamimidoyl]amino]ethyl]pyridine-3-carboxamide;hydroiodide
CID 111387720
N-[3-[4-(4-methylpiperidin-1-yl)butylcarbamoyl]phenyl]furan-2-carboxamide
CID 55847878
3-[[[N'-methyl-N-[3-(4-methylpiperidin-1-yl)propyl]carbamimidoyl]amino]methyl]-N-propylbenzamide;hydroiodide
CID 111387710
N-[2-[(N'-methyl-N-propylcarbamimidoyl)amino]ethyl]furan-2-carboxamide
CID 111225967
3-methoxy-N-[2-[[N'-methyl-N-[3-(4-methylpiperidin-1-yl)propyl]carbamimidoyl]amino]ethyl]benzamide;hydroiodide
CID 111386707
2-methyl-N-[2-[[N'-methyl-N-[3-(4-methylpiperidin-1-yl)propyl]carbamimidoyl]amino]ethyl]propanamide
CID 111387677
2-methyl-1-[(3-methylphenyl)methyl]-3-[3-(4-methylpiperidin-1-yl)propyl]guanidine
CID 111387451

Frequently Asked Questions

What is the IUPAC name of N-[2-[[N'-methyl-N-[3-(4-methylpiperidin-1-yl)propyl]carbamimidoyl]amino]ethyl]furan-2-carboxamide?
The IUPAC name of N-[2-[[N'-methyl-N-[3-(4-methylpiperidin-1-yl)propyl]carbamimidoyl]amino]ethyl]furan-2-carboxamide (CID 111386974) is N-[2-[[N'-methyl-N-[3-(4-methylpiperidin-1-yl)propyl]carbamimidoyl]amino]ethyl]furan-2-carboxamide.
What is the SMILES notation for N-[2-[[N'-methyl-N-[3-(4-methylpiperidin-1-yl)propyl]carbamimidoyl]amino]ethyl]furan-2-carboxamide?
The canonical SMILES for N-[2-[[N'-methyl-N-[3-(4-methylpiperidin-1-yl)propyl]carbamimidoyl]amino]ethyl]furan-2-carboxamide is C/N=C(/NCCCN1CCC(C)CC1)NCCNC(=O)c1ccco1.
What is the InChIKey of N-[2-[[N'-methyl-N-[3-(4-methylpiperidin-1-yl)propyl]carbamimidoyl]amino]ethyl]furan-2-carboxamide?
The InChIKey is KQBMZHMVYBPLBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H31N5O2/c1-15-6-12-23(13-7-15)11-4-8-21-18(19-2)22-10-9-20-17(24)16-5-3-14-25-16/h3,5,14-15H,4,6-13H2,1-2H3,(H,20,24)(H2,19,21,22).
What are the key properties of N-[2-[[N'-methyl-N-[3-(4-methylpiperidin-1-yl)propyl]carbamimidoyl]amino]ethyl]furan-2-carboxamide?
N-[2-[[N'-methyl-N-[3-(4-methylpiperidin-1-yl)propyl]carbamimidoyl]amino]ethyl]furan-2-carboxamide has a molecular weight of 349.48 g/mol, XLogP of 1.30, 8 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-[3-(4-methylpiperidin-1-yl)propyl]carbamimidoyl]amino]ethyl]furan-2-carboxamide is sourced from PubChem (CID 111386974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).