2-methyl-1-(3-phenoxypropyl)-3-[4-(pyridin-2-ylamino)butyl]guanidine

C20H29N5O — CID 111417975

IUPAC2-methyl-1-(3-phenoxypropyl)-3-[4-(pyridin-2-ylamino)butyl]guanidine
SMILESC/N=C(/NCCCCNc1ccccn1)NCCCOc1ccccc1
InChIInChI=1S/C20H29N5O/c1-21-20(25-16-9-17-26-18-10-3-2-4-11-18)24-15-8-7-14-23-19-12-5-6-13-22-19/h2-6,10-13H,7-9,14-17H2,1H3,(H,22,23)(H2,21,24,25)
InChIKeyHKJOQBKCMNFWJC-UHFFFAOYSA-N
MW355.49 g/mol
LogP2.91
Rot. Bonds11

About 2-methyl-1-(3-phenoxypropyl)-3-[4-(pyridin-2-ylamino)butyl]guanidine

2-methyl-1-(3-phenoxypropyl)-3-[4-(pyridin-2-ylamino)butyl]guanidine (PubChem CID 111417975) has the molecular formula C20H29N5O and a molecular weight of 355.49 g/mol. Its IUPAC name is 2-methyl-1-(3-phenoxypropyl)-3-[4-(pyridin-2-ylamino)butyl]guanidine.

Molecular Properties

Compound Name2-methyl-1-(3-phenoxypropyl)-3-[4-(pyridin-2-ylamino)butyl]guanidine
PubChem CID111417975
Molecular FormulaC20H29N5O
Molecular Weight355.49 g/mol
Exact Mass355.24
IUPAC Name2-methyl-1-(3-phenoxypropyl)-3-[4-(pyridin-2-ylamino)butyl]guanidine
SMILESC/N=C(/NCCCCNc1ccccn1)NCCCOc1ccccc1
InChIInChI=1S/C20H29N5O/c1-21-20(25-16-9-17-26-18-10-3-2-4-11-18)24-15-8-7-14-23-19-12-5-6-13-22-19/h2-6,10-13H,7-9,14-17H2,1H3,(H,22,23)(H2,21,24,25)
InChIKeyHKJOQBKCMNFWJC-UHFFFAOYSA-N
XLogP2.91
TPSA70.57 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.49
LogP ≤ 52.91
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

1-(4-ethoxybutyl)-2-methyl-3-[4-(pyridin-2-ylamino)butyl]guanidine;hydroiodide
CID 111945806
1-tert-butyl-2-methyl-3-[4-(pyridin-2-ylamino)butyl]guanidine
CID 110966440
2-methyl-1-[2-(3-methylbutoxy)ethyl]-3-[4-(pyridin-2-ylamino)butyl]guanidine
CID 111971480
2-methyl-1-(4-methylpentyl)-3-[4-(pyridin-2-ylamino)butyl]guanidine;hydroiodide
CID 111943538
1-[2-(2-chlorophenyl)ethyl]-2-methyl-3-[4-(pyridin-2-ylamino)butyl]guanidine
CID 111882941
2-methyl-1-[(1-phenylcyclopropyl)methyl]-3-[4-(pyridin-2-ylamino)butyl]guanidine
CID 111856128
1-[2-(2-fluorophenyl)ethyl]-2-methyl-3-[4-(pyridin-2-ylamino)butyl]guanidine
CID 111361943
1-cyano-2-methyl-3-[3-(pyridin-2-ylamino)propyl]guanidine
CID 90667253
1-[3-(4-methoxyphenyl)butyl]-2-methyl-3-[4-(pyridin-2-ylamino)butyl]guanidine;hydroiodide
CID 111640579
1,2-dimethyl-3-(3-phenoxypropyl)guanidine;hydroiodide
CID 110914105
2-methyl-1-(3-methylsulfanylpropyl)-3-(3-phenoxypropyl)guanidine
CID 111787651
2-methyl-1-[(1-phenylsulfanylcyclopropyl)methyl]-3-[4-(pyridin-2-ylamino)butyl]guanidine;hydroiodide
CID 111557033

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-(3-phenoxypropyl)-3-[4-(pyridin-2-ylamino)butyl]guanidine?
The IUPAC name of 2-methyl-1-(3-phenoxypropyl)-3-[4-(pyridin-2-ylamino)butyl]guanidine (CID 111417975) is 2-methyl-1-(3-phenoxypropyl)-3-[4-(pyridin-2-ylamino)butyl]guanidine.
What is the SMILES notation for 2-methyl-1-(3-phenoxypropyl)-3-[4-(pyridin-2-ylamino)butyl]guanidine?
The canonical SMILES for 2-methyl-1-(3-phenoxypropyl)-3-[4-(pyridin-2-ylamino)butyl]guanidine is C/N=C(/NCCCCNc1ccccn1)NCCCOc1ccccc1.
What is the InChIKey of 2-methyl-1-(3-phenoxypropyl)-3-[4-(pyridin-2-ylamino)butyl]guanidine?
The InChIKey is HKJOQBKCMNFWJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29N5O/c1-21-20(25-16-9-17-26-18-10-3-2-4-11-18)24-15-8-7-14-23-19-12-5-6-13-22-19/h2-6,10-13H,7-9,14-17H2,1H3,(H,22,23)(H2,21,24,25).
What are the key properties of 2-methyl-1-(3-phenoxypropyl)-3-[4-(pyridin-2-ylamino)butyl]guanidine?
2-methyl-1-(3-phenoxypropyl)-3-[4-(pyridin-2-ylamino)butyl]guanidine has a molecular weight of 355.49 g/mol, XLogP of 2.91, 11 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-(3-phenoxypropyl)-3-[4-(pyridin-2-ylamino)butyl]guanidine is sourced from PubChem (CID 111417975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).