3-[2-[[N-[[6-(cyclopropylmethoxy)-3-pyridinyl]methyl]-N'-methylcarbamimidoyl]amino]ethyl]-N-methylbenzamide

C22H29N5O2 — CID 111634594

IUPAC3-[2-[[N-[[6-(cyclopropylmethoxy)-3-pyridinyl]methyl]-N'-methylcarbamimidoyl]amino]ethyl]-N-methylbenzamide
SMILESC/N=C(/NCCc1cccc(C(=O)NC)c1)NCc1ccc(OCC2CC2)nc1
InChIInChI=1S/C22H29N5O2/c1-23-21(28)19-5-3-4-16(12-19)10-11-25-22(24-2)27-14-18-8-9-20(26-13-18)29-15-17-6-7-17/h3-5,8-9,12-13,17H,6-7,10-11,14-15H2,1-2H3,(H,23,28)(H2,24,25,27)
InChIKeyGFTFNTHLBJTMOG-UHFFFAOYSA-N
MW395.51 g/mol
LogP2.14
Rot. Bonds9

About 3-[2-[[N-[[6-(cyclopropylmethoxy)-3-pyridinyl]methyl]-N'-methylcarbamimidoyl]amino]ethyl]-N-methylbenzamide

3-[2-[[N-[[6-(cyclopropylmethoxy)-3-pyridinyl]methyl]-N'-methylcarbamimidoyl]amino]ethyl]-N-methylbenzamide (PubChem CID 111634594) has the molecular formula C22H29N5O2 and a molecular weight of 395.51 g/mol. Its IUPAC name is 3-[2-[[N-[[6-(cyclopropylmethoxy)-3-pyridinyl]methyl]-N'-methylcarbamimidoyl]amino]ethyl]-N-methylbenzamide.

Molecular Properties

Compound Name3-[2-[[N-[[6-(cyclopropylmethoxy)-3-pyridinyl]methyl]-N'-methylcarbamimidoyl]amino]ethyl]-N-methylbenzamide
PubChem CID111634594
Molecular FormulaC22H29N5O2
Molecular Weight395.51 g/mol
Exact Mass395.23
IUPAC Name3-[2-[[N-[[6-(cyclopropylmethoxy)-3-pyridinyl]methyl]-N'-methylcarbamimidoyl]amino]ethyl]-N-methylbenzamide
SMILESC/N=C(/NCCc1cccc(C(=O)NC)c1)NCc1ccc(OCC2CC2)nc1
InChIInChI=1S/C22H29N5O2/c1-23-21(28)19-5-3-4-16(12-19)10-11-25-22(24-2)27-14-18-8-9-20(26-13-18)29-15-17-6-7-17/h3-5,8-9,12-13,17H,6-7,10-11,14-15H2,1-2H3,(H,23,28)(H2,24,25,27)
InChIKeyGFTFNTHLBJTMOG-UHFFFAOYSA-N
XLogP2.14
TPSA87.64 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.51
LogP ≤ 52.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

1-[[6-(cyclopropylmethoxy)-3-pyridinyl]methyl]-2-methyl-3-[(3-methylphenyl)methyl]guanidine
CID 111899891
3-[[[N-[2-(3,4-diethoxyphenyl)ethyl]-N'-methylcarbamimidoyl]amino]methyl]-N-methylbenzamide
CID 111246245
1-[[6-(cyclopropylmethoxy)-3-pyridinyl]methyl]-2-methyl-3-(2-pyridin-2-ylethyl)guanidine
CID 111193258
1-butyl-3-[[6-(cyclopropylmethoxy)-3-pyridinyl]methyl]-2-methylguanidine
CID 111150030
3-[2-[[N-(cyclooctylmethyl)-N'-methylcarbamimidoyl]amino]ethyl]-N-methylbenzamide;hydroiodide
CID 111631775
1-[[6-(cyclopropylmethoxy)-3-pyridinyl]methyl]-2-methyl-3-(3-methylbutyl)guanidine
CID 110977657
1-[[6-(cyclopropylmethoxy)-3-pyridinyl]methyl]-3-[3-(2-methoxyethoxy)propyl]-2-methylguanidine;hydroiodide
CID 111406344
1-[[2-(cyclopropylmethoxy)phenyl]methyl]-3-[[6-(cyclopropylmethoxy)-3-pyridinyl]methyl]-2-methylguanidine
CID 111576577
3-[2-[[N'-[[6-(cyclopropylmethoxy)-3-pyridinyl]methyl]-N-ethylcarbamimidoyl]amino]ethyl]-N,N-dimethylbenzamide
CID 111670130
N-methyl-3-[2-[[N'-methyl-N-[[3-(propylcarbamoyl)phenyl]methyl]carbamimidoyl]amino]ethyl]benzamide
CID 111631602
3-[2-[[N-[(3,4-dimethoxyphenyl)methyl]-N'-methylcarbamimidoyl]amino]ethyl]-N-methylbenzamide;hydroiodide
CID 111634438
3-[2-[[N-[(3-cyanophenyl)methyl]-N'-methylcarbamimidoyl]amino]ethyl]-N-methylbenzamide
CID 111633924

Frequently Asked Questions

What is the IUPAC name of 3-[2-[[N-[[6-(cyclopropylmethoxy)-3-pyridinyl]methyl]-N'-methylcarbamimidoyl]amino]ethyl]-N-methylbenzamide?
The IUPAC name of 3-[2-[[N-[[6-(cyclopropylmethoxy)-3-pyridinyl]methyl]-N'-methylcarbamimidoyl]amino]ethyl]-N-methylbenzamide (CID 111634594) is 3-[2-[[N-[[6-(cyclopropylmethoxy)-3-pyridinyl]methyl]-N'-methylcarbamimidoyl]amino]ethyl]-N-methylbenzamide.
What is the SMILES notation for 3-[2-[[N-[[6-(cyclopropylmethoxy)-3-pyridinyl]methyl]-N'-methylcarbamimidoyl]amino]ethyl]-N-methylbenzamide?
The canonical SMILES for 3-[2-[[N-[[6-(cyclopropylmethoxy)-3-pyridinyl]methyl]-N'-methylcarbamimidoyl]amino]ethyl]-N-methylbenzamide is C/N=C(/NCCc1cccc(C(=O)NC)c1)NCc1ccc(OCC2CC2)nc1.
What is the InChIKey of 3-[2-[[N-[[6-(cyclopropylmethoxy)-3-pyridinyl]methyl]-N'-methylcarbamimidoyl]amino]ethyl]-N-methylbenzamide?
The InChIKey is GFTFNTHLBJTMOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N5O2/c1-23-21(28)19-5-3-4-16(12-19)10-11-25-22(24-2)27-14-18-8-9-20(26-13-18)29-15-17-6-7-17/h3-5,8-9,12-13,17H,6-7,10-11,14-15H2,1-2H3,(H,23,28)(H2,24,25,27).
What are the key properties of 3-[2-[[N-[[6-(cyclopropylmethoxy)-3-pyridinyl]methyl]-N'-methylcarbamimidoyl]amino]ethyl]-N-methylbenzamide?
3-[2-[[N-[[6-(cyclopropylmethoxy)-3-pyridinyl]methyl]-N'-methylcarbamimidoyl]amino]ethyl]-N-methylbenzamide has a molecular weight of 395.51 g/mol, XLogP of 2.14, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[[N-[[6-(cyclopropylmethoxy)-3-pyridinyl]methyl]-N'-methylcarbamimidoyl]amino]ethyl]-N-methylbenzamide is sourced from PubChem (CID 111634594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).