2-methyl-1-[3-(oxan-4-ylmethoxy)propyl]-3-[2-(quinolin-2-ylamino)ethyl]guanidine

C22H33N5O2 — CID 111644544

IUPAC2-methyl-1-[3-(oxan-4-ylmethoxy)propyl]-3-[2-(quinolin-2-ylamino)ethyl]guanidine
SMILESC/N=C(\NCCCOCC1CCOCC1)NCCNc1ccc2ccccc2n1
InChIInChI=1S/C22H33N5O2/c1-23-22(25-11-4-14-29-17-18-9-15-28-16-10-18)26-13-12-24-21-8-7-19-5-2-3-6-20(19)27-21/h2-3,5-8,18H,4,9-17H2,1H3,(H,24,27)(H2,23,25,26)
InChIKeyNHVIMPIDRGSSJV-UHFFFAOYSA-N
MW399.54 g/mol
LogP2.64
Rot. Bonds10

About 2-methyl-1-[3-(oxan-4-ylmethoxy)propyl]-3-[2-(quinolin-2-ylamino)ethyl]guanidine

2-methyl-1-[3-(oxan-4-ylmethoxy)propyl]-3-[2-(quinolin-2-ylamino)ethyl]guanidine (PubChem CID 111644544) has the molecular formula C22H33N5O2 and a molecular weight of 399.54 g/mol. Its IUPAC name is 2-methyl-1-[3-(oxan-4-ylmethoxy)propyl]-3-[2-(quinolin-2-ylamino)ethyl]guanidine.

Molecular Properties

Compound Name2-methyl-1-[3-(oxan-4-ylmethoxy)propyl]-3-[2-(quinolin-2-ylamino)ethyl]guanidine
PubChem CID111644544
Molecular FormulaC22H33N5O2
Molecular Weight399.54 g/mol
Exact Mass399.26
IUPAC Name2-methyl-1-[3-(oxan-4-ylmethoxy)propyl]-3-[2-(quinolin-2-ylamino)ethyl]guanidine
SMILESC/N=C(\NCCCOCC1CCOCC1)NCCNc1ccc2ccccc2n1
InChIInChI=1S/C22H33N5O2/c1-23-22(25-11-4-14-29-17-18-9-15-28-16-10-18)26-13-12-24-21-8-7-19-5-2-3-6-20(19)27-21/h2-3,5-8,18H,4,9-17H2,1H3,(H,24,27)(H2,23,25,26)
InChIKeyNHVIMPIDRGSSJV-UHFFFAOYSA-N
XLogP2.64
TPSA79.80 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.54
LogP ≤ 52.64
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

2-methyl-1-[3-(oxolan-3-ylmethoxy)propyl]-3-[2-(quinolin-2-ylamino)ethyl]guanidine;hydroiodide
CID 111647999
1-[3-(2-methoxyethoxy)propyl]-2-methyl-3-[2-(quinolin-2-ylamino)ethyl]guanidine
CID 111405947
2-methyl-1-[3-(oxan-4-ylmethoxy)propyl]-3-(2-phenoxyethyl)guanidine
CID 111644452
2-methyl-1-[3-(oxan-4-ylmethoxy)propyl]-3-(2-phenoxyethyl)guanidine;hydroiodide
CID 111644451
2-methyl-1-[3-(oxan-4-ylmethoxy)propyl]-3-(5-phenylpentyl)guanidine;hydroiodide
CID 111642363
2-methyl-1-[3-(oxan-4-ylmethoxy)propyl]-3-[(2-phenyl-1,3-thiazol-4-yl)methyl]guanidine
CID 111642322
1-(1H-indol-2-ylmethyl)-2-methyl-3-[3-(oxan-4-ylmethoxy)propyl]guanidine
CID 111644506
1-[(4-tert-butylphenyl)methyl]-2-methyl-3-[3-(oxan-4-ylmethoxy)propyl]guanidine;hydroiodide
CID 111644017
1-[(2-chlorophenyl)methyl]-2-methyl-3-[3-(oxan-4-ylmethoxy)propyl]guanidine
CID 111642860
2-methyl-1-[3-(oxan-4-ylmethoxy)propyl]-3-(2-thiophen-2-ylethyl)guanidine;hydroiodide
CID 111644435
2-methyl-1-[(6-methyl-2-pyridinyl)methyl]-3-[3-(oxan-4-ylmethoxy)propyl]guanidine;hydroiodide
CID 111642881
1-(cyclooctylmethyl)-2-methyl-3-[3-(oxan-4-ylmethoxy)propyl]guanidine
CID 111642760

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[3-(oxan-4-ylmethoxy)propyl]-3-[2-(quinolin-2-ylamino)ethyl]guanidine?
The IUPAC name of 2-methyl-1-[3-(oxan-4-ylmethoxy)propyl]-3-[2-(quinolin-2-ylamino)ethyl]guanidine (CID 111644544) is 2-methyl-1-[3-(oxan-4-ylmethoxy)propyl]-3-[2-(quinolin-2-ylamino)ethyl]guanidine.
What is the SMILES notation for 2-methyl-1-[3-(oxan-4-ylmethoxy)propyl]-3-[2-(quinolin-2-ylamino)ethyl]guanidine?
The canonical SMILES for 2-methyl-1-[3-(oxan-4-ylmethoxy)propyl]-3-[2-(quinolin-2-ylamino)ethyl]guanidine is C/N=C(\NCCCOCC1CCOCC1)NCCNc1ccc2ccccc2n1.
What is the InChIKey of 2-methyl-1-[3-(oxan-4-ylmethoxy)propyl]-3-[2-(quinolin-2-ylamino)ethyl]guanidine?
The InChIKey is NHVIMPIDRGSSJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H33N5O2/c1-23-22(25-11-4-14-29-17-18-9-15-28-16-10-18)26-13-12-24-21-8-7-19-5-2-3-6-20(19)27-21/h2-3,5-8,18H,4,9-17H2,1H3,(H,24,27)(H2,23,25,26).
What are the key properties of 2-methyl-1-[3-(oxan-4-ylmethoxy)propyl]-3-[2-(quinolin-2-ylamino)ethyl]guanidine?
2-methyl-1-[3-(oxan-4-ylmethoxy)propyl]-3-[2-(quinolin-2-ylamino)ethyl]guanidine has a molecular weight of 399.54 g/mol, XLogP of 2.64, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[3-(oxan-4-ylmethoxy)propyl]-3-[2-(quinolin-2-ylamino)ethyl]guanidine is sourced from PubChem (CID 111644544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).