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

C22H30N6O2 — CID 111775552

IUPAC3-methyl-N-[3-[[N'-methyl-N-[3-(2-methylbenzimidazol-1-yl)propyl]carbamimidoyl]amino]propyl]furan-2-carboxamide
SMILESC/N=C(\NCCCNC(=O)c1occc1C)NCCCn1c(C)nc2ccccc21
InChIInChI=1S/C22H30N6O2/c1-16-10-15-30-20(16)21(29)24-11-6-12-25-22(23-3)26-13-7-14-28-17(2)27-18-8-4-5-9-19(18)28/h4-5,8-10,15H,6-7,11-14H2,1-3H3,(H,24,29)(H2,23,25,26)
InChIKeySWVLVUZDBZXHJB-UHFFFAOYSA-N
MW410.52 g/mol
LogP2.62
Rot. Bonds9

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

3-methyl-N-[3-[[N'-methyl-N-[3-(2-methylbenzimidazol-1-yl)propyl]carbamimidoyl]amino]propyl]furan-2-carboxamide (PubChem CID 111775552) has the molecular formula C22H30N6O2 and a molecular weight of 410.52 g/mol. Its IUPAC name is 3-methyl-N-[3-[[N'-methyl-N-[3-(2-methylbenzimidazol-1-yl)propyl]carbamimidoyl]amino]propyl]furan-2-carboxamide.

Molecular Properties

Compound Name3-methyl-N-[3-[[N'-methyl-N-[3-(2-methylbenzimidazol-1-yl)propyl]carbamimidoyl]amino]propyl]furan-2-carboxamide
PubChem CID111775552
Molecular FormulaC22H30N6O2
Molecular Weight410.52 g/mol
Exact Mass410.24
IUPAC Name3-methyl-N-[3-[[N'-methyl-N-[3-(2-methylbenzimidazol-1-yl)propyl]carbamimidoyl]amino]propyl]furan-2-carboxamide
SMILESC/N=C(\NCCCNC(=O)c1occc1C)NCCCn1c(C)nc2ccccc21
InChIInChI=1S/C22H30N6O2/c1-16-10-15-30-20(16)21(29)24-11-6-12-25-22(23-3)26-13-7-14-28-17(2)27-18-8-4-5-9-19(18)28/h4-5,8-10,15H,6-7,11-14H2,1-3H3,(H,24,29)(H2,23,25,26)
InChIKeySWVLVUZDBZXHJB-UHFFFAOYSA-N
XLogP2.62
TPSA96.48 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.52
LogP ≤ 52.62
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

N-[3-[[N'-methyl-N-[3-(2-methylbenzimidazol-1-yl)propyl]carbamimidoyl]amino]propyl]benzamide
CID 111353072
N-[3-[[N'-methyl-N-[3-(2-methylbenzimidazol-1-yl)propyl]carbamimidoyl]amino]propyl]benzamide;hydroiodide
CID 111353071
2-methyl-1-[3-(2-methylbenzimidazol-1-yl)propyl]-3-prop-2-ynylguanidine;hydroiodide
CID 111351593
1-[2-(furan-2-yl)ethyl]-2-methyl-3-[3-(2-methylbenzimidazol-1-yl)propyl]guanidine;hydroiodide
CID 111351571
methyl 6-[[N'-methyl-N-[3-(2-methylbenzimidazol-1-yl)propyl]carbamimidoyl]amino]hexanoate
CID 111352368
3-[[N'-methyl-N-[3-(2-methylbenzimidazol-1-yl)propyl]carbamimidoyl]amino]-N-propylpropanamide
CID 111352604
N-[2-[[N'-methyl-N-[3-(2-methylbenzimidazol-1-yl)propyl]carbamimidoyl]amino]ethyl]cyclopropanecarboxamide
CID 111352828
N-[4-[[[N'-methyl-N-[3-(2-methylbenzimidazol-1-yl)propyl]carbamimidoyl]amino]methyl]phenyl]furan-2-carboxamide;hydroiodide
CID 111352631
1-[2-(tert-butylamino)ethyl]-2-methyl-3-[3-(2-methylbenzimidazol-1-yl)propyl]guanidine;hydroiodide
CID 111766564
1-[3-(furan-2-ylmethoxy)propyl]-2-methyl-3-[3-(2-methylbenzimidazol-1-yl)propyl]guanidine
CID 111352700
1-(3-methoxypropyl)-2-methyl-3-[2-(2-methylbenzimidazol-1-yl)ethyl]guanidine
CID 110975119
2-methyl-1-[2-(2-methylbenzimidazol-1-yl)ethyl]-3-(4-methylpentyl)guanidine
CID 111942807

Frequently Asked Questions

What is the IUPAC name of 3-methyl-N-[3-[[N'-methyl-N-[3-(2-methylbenzimidazol-1-yl)propyl]carbamimidoyl]amino]propyl]furan-2-carboxamide?
The IUPAC name of 3-methyl-N-[3-[[N'-methyl-N-[3-(2-methylbenzimidazol-1-yl)propyl]carbamimidoyl]amino]propyl]furan-2-carboxamide (CID 111775552) is 3-methyl-N-[3-[[N'-methyl-N-[3-(2-methylbenzimidazol-1-yl)propyl]carbamimidoyl]amino]propyl]furan-2-carboxamide.
What is the SMILES notation for 3-methyl-N-[3-[[N'-methyl-N-[3-(2-methylbenzimidazol-1-yl)propyl]carbamimidoyl]amino]propyl]furan-2-carboxamide?
The canonical SMILES for 3-methyl-N-[3-[[N'-methyl-N-[3-(2-methylbenzimidazol-1-yl)propyl]carbamimidoyl]amino]propyl]furan-2-carboxamide is C/N=C(\NCCCNC(=O)c1occc1C)NCCCn1c(C)nc2ccccc21.
What is the InChIKey of 3-methyl-N-[3-[[N'-methyl-N-[3-(2-methylbenzimidazol-1-yl)propyl]carbamimidoyl]amino]propyl]furan-2-carboxamide?
The InChIKey is SWVLVUZDBZXHJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N6O2/c1-16-10-15-30-20(16)21(29)24-11-6-12-25-22(23-3)26-13-7-14-28-17(2)27-18-8-4-5-9-19(18)28/h4-5,8-10,15H,6-7,11-14H2,1-3H3,(H,24,29)(H2,23,25,26).
What are the key properties of 3-methyl-N-[3-[[N'-methyl-N-[3-(2-methylbenzimidazol-1-yl)propyl]carbamimidoyl]amino]propyl]furan-2-carboxamide?
3-methyl-N-[3-[[N'-methyl-N-[3-(2-methylbenzimidazol-1-yl)propyl]carbamimidoyl]amino]propyl]furan-2-carboxamide has a molecular weight of 410.52 g/mol, XLogP of 2.62, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-N-[3-[[N'-methyl-N-[3-(2-methylbenzimidazol-1-yl)propyl]carbamimidoyl]amino]propyl]furan-2-carboxamide is sourced from PubChem (CID 111775552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).