1-[[4-(3-chlorophenyl)oxan-4-yl]methyl]-3-ethyl-2-(pyridin-2-ylmethyl)guanidine

C21H27ClN4O — CID 110967968

IUPAC1-[[4-(3-chlorophenyl)oxan-4-yl]methyl]-3-ethyl-2-(pyridin-2-ylmethyl)guanidine
SMILESCCN/C(=N\Cc1ccccn1)NCC1(c2cccc(Cl)c2)CCOCC1
InChIInChI=1S/C21H27ClN4O/c1-2-23-20(25-15-19-8-3-4-11-24-19)26-16-21(9-12-27-13-10-21)17-6-5-7-18(22)14-17/h3-8,11,14H,2,9-10,12-13,15-16H2,1H3,(H2,23,25,26)
InChIKeyMKFZKTIERLFSAP-UHFFFAOYSA-N
MW386.93 g/mol
LogP3.54
Rot. Bonds6

About 1-[[4-(3-chlorophenyl)oxan-4-yl]methyl]-3-ethyl-2-(pyridin-2-ylmethyl)guanidine

1-[[4-(3-chlorophenyl)oxan-4-yl]methyl]-3-ethyl-2-(pyridin-2-ylmethyl)guanidine (PubChem CID 110967968) has the molecular formula C21H27ClN4O and a molecular weight of 386.93 g/mol. Its IUPAC name is 1-[[4-(3-chlorophenyl)oxan-4-yl]methyl]-3-ethyl-2-(pyridin-2-ylmethyl)guanidine.

Molecular Properties

Compound Name1-[[4-(3-chlorophenyl)oxan-4-yl]methyl]-3-ethyl-2-(pyridin-2-ylmethyl)guanidine
PubChem CID110967968
Molecular FormulaC21H27ClN4O
Molecular Weight386.93 g/mol
Exact Mass386.19
IUPAC Name1-[[4-(3-chlorophenyl)oxan-4-yl]methyl]-3-ethyl-2-(pyridin-2-ylmethyl)guanidine
SMILESCCN/C(=N\Cc1ccccn1)NCC1(c2cccc(Cl)c2)CCOCC1
InChIInChI=1S/C21H27ClN4O/c1-2-23-20(25-15-19-8-3-4-11-24-19)26-16-21(9-12-27-13-10-21)17-6-5-7-18(22)14-17/h3-8,11,14H,2,9-10,12-13,15-16H2,1H3,(H2,23,25,26)
InChIKeyMKFZKTIERLFSAP-UHFFFAOYSA-N
XLogP3.54
TPSA58.54 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.93
LogP ≤ 53.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-[[4-(3-chlorophenyl)oxan-4-yl]methyl]-3-ethyl-2-(pyridin-2-ylmethyl)guanidine;hydroiodide
CID 110967967
1-[[4-(2,4-dichlorophenyl)oxan-4-yl]methyl]-3-ethyl-2-(pyridin-2-ylmethyl)guanidine
CID 110967980
1-[[4-(3-chlorophenyl)oxan-4-yl]methyl]-2-methyl-3-(2-pyridin-2-ylethyl)guanidine
CID 111194364
1-[[4-(3-chlorophenyl)oxan-4-yl]methyl]-2-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-ethylguanidine
CID 109432069
1-[[1-(3-chlorophenyl)cyclopropyl]methyl]-3-ethyl-2-[(2-morpholin-4-yl-3-pyridinyl)methyl]guanidine
CID 111640246
1-[2-(3-chlorophenyl)ethyl]-3-ethyl-2-(pyridin-2-ylmethyl)guanidine
CID 110970323
1-[[1-(3-chlorophenyl)cyclopropyl]methyl]-2-methyl-3-(pyridin-2-ylmethyl)guanidine
CID 111639806
1-[[1-(3,4-dimethoxyphenyl)cyclohexyl]methyl]-3-ethyl-2-(pyridin-2-ylmethyl)guanidine
CID 111581035
2-[[4-(3-chlorophenyl)oxan-4-yl]methyl]-1-ethyl-3-(2-methylpropyl)guanidine;hydroiodide
CID 111179536
1-[[1-(3,4-dimethoxyphenyl)cyclohexyl]methyl]-3-ethyl-2-(pyridin-2-ylmethyl)guanidine;hydroiodide
CID 111581034
1-[[1-(3-chlorophenyl)cyclopropyl]methyl]-3-ethyl-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine
CID 111640228
2-[(2,5-difluorophenyl)methyl]-1-ethyl-3-[(4-phenyloxan-4-yl)methyl]guanidine
CID 111903023

Frequently Asked Questions

What is the IUPAC name of 1-[[4-(3-chlorophenyl)oxan-4-yl]methyl]-3-ethyl-2-(pyridin-2-ylmethyl)guanidine?
The IUPAC name of 1-[[4-(3-chlorophenyl)oxan-4-yl]methyl]-3-ethyl-2-(pyridin-2-ylmethyl)guanidine (CID 110967968) is 1-[[4-(3-chlorophenyl)oxan-4-yl]methyl]-3-ethyl-2-(pyridin-2-ylmethyl)guanidine.
What is the SMILES notation for 1-[[4-(3-chlorophenyl)oxan-4-yl]methyl]-3-ethyl-2-(pyridin-2-ylmethyl)guanidine?
The canonical SMILES for 1-[[4-(3-chlorophenyl)oxan-4-yl]methyl]-3-ethyl-2-(pyridin-2-ylmethyl)guanidine is CCN/C(=N\Cc1ccccn1)NCC1(c2cccc(Cl)c2)CCOCC1.
What is the InChIKey of 1-[[4-(3-chlorophenyl)oxan-4-yl]methyl]-3-ethyl-2-(pyridin-2-ylmethyl)guanidine?
The InChIKey is MKFZKTIERLFSAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27ClN4O/c1-2-23-20(25-15-19-8-3-4-11-24-19)26-16-21(9-12-27-13-10-21)17-6-5-7-18(22)14-17/h3-8,11,14H,2,9-10,12-13,15-16H2,1H3,(H2,23,25,26).
What are the key properties of 1-[[4-(3-chlorophenyl)oxan-4-yl]methyl]-3-ethyl-2-(pyridin-2-ylmethyl)guanidine?
1-[[4-(3-chlorophenyl)oxan-4-yl]methyl]-3-ethyl-2-(pyridin-2-ylmethyl)guanidine has a molecular weight of 386.93 g/mol, XLogP of 3.54, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-(3-chlorophenyl)oxan-4-yl]methyl]-3-ethyl-2-(pyridin-2-ylmethyl)guanidine is sourced from PubChem (CID 110967968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).