1-[[2-(cyclopropylmethoxy)phenyl]methyl]-3-[[6-(dimethylamino)-2-pyridinyl]methyl]-2-methylguanidine

C21H29N5O — CID 109403750

IUPAC1-[[2-(cyclopropylmethoxy)phenyl]methyl]-3-[[6-(dimethylamino)-2-pyridinyl]methyl]-2-methylguanidine
SMILESC/N=C(/NCc1cccc(N(C)C)n1)NCc1ccccc1OCC1CC1
InChIInChI=1S/C21H29N5O/c1-22-21(24-14-18-8-6-10-20(25-18)26(2)3)23-13-17-7-4-5-9-19(17)27-15-16-11-12-16/h4-10,16H,11-15H2,1-3H3,(H2,22,23,24)
InChIKeyNGTLIYQMQJYPNN-UHFFFAOYSA-N
MW367.50 g/mol
LogP2.80
Rot. Bonds8

About 1-[[2-(cyclopropylmethoxy)phenyl]methyl]-3-[[6-(dimethylamino)-2-pyridinyl]methyl]-2-methylguanidine

1-[[2-(cyclopropylmethoxy)phenyl]methyl]-3-[[6-(dimethylamino)-2-pyridinyl]methyl]-2-methylguanidine (PubChem CID 109403750) has the molecular formula C21H29N5O and a molecular weight of 367.50 g/mol. Its IUPAC name is 1-[[2-(cyclopropylmethoxy)phenyl]methyl]-3-[[6-(dimethylamino)-2-pyridinyl]methyl]-2-methylguanidine.

Molecular Properties

Compound Name1-[[2-(cyclopropylmethoxy)phenyl]methyl]-3-[[6-(dimethylamino)-2-pyridinyl]methyl]-2-methylguanidine
PubChem CID109403750
Molecular FormulaC21H29N5O
Molecular Weight367.50 g/mol
Exact Mass367.24
IUPAC Name1-[[2-(cyclopropylmethoxy)phenyl]methyl]-3-[[6-(dimethylamino)-2-pyridinyl]methyl]-2-methylguanidine
SMILESC/N=C(/NCc1cccc(N(C)C)n1)NCc1ccccc1OCC1CC1
InChIInChI=1S/C21H29N5O/c1-22-21(24-14-18-8-6-10-20(25-18)26(2)3)23-13-17-7-4-5-9-19(17)27-15-16-11-12-16/h4-10,16H,11-15H2,1-3H3,(H2,22,23,24)
InChIKeyNGTLIYQMQJYPNN-UHFFFAOYSA-N
XLogP2.80
TPSA61.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.50
LogP ≤ 52.80
H-Bond Donors ≤ 52
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-[[2-(cyclopropylmethoxy)phenyl]methyl]-2-methyl-3-[(6-methyl-2-pyridinyl)methyl]guanidine;hydroiodide
CID 111576985
2-[[2-(cyclopropylmethoxy)phenyl]methyl]-1-[[6-(dimethylamino)-2-pyridinyl]methyl]-3-ethylguanidine;hydroiodide
CID 109403743
1-[[2-(difluoromethoxy)phenyl]methyl]-3-[[6-(dimethylamino)-2-pyridinyl]methyl]-2-methylguanidine
CID 109406714
1-[[6-(dimethylamino)-2-pyridinyl]methyl]-2-methyl-3-[(2-methylphenyl)methyl]guanidine
CID 109402723
1-[[2-(cyclopropylmethoxy)phenyl]methyl]-2-methyl-3-propylguanidine
CID 111577185
1-[[2-(cyclopropylmethoxy)phenyl]methyl]-2-methyl-3-[2-[methyl(propan-2-yl)amino]ethyl]guanidine
CID 111577169
1-[[2-(cyclopropylmethoxy)phenyl]methyl]-2-methyl-3-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine;hydroiodide
CID 111980814
1-butyl-3-[[2-(cyclopropylmethoxy)phenyl]methyl]-2-methylguanidine
CID 111576783
1-[[2-(cyclopropylmethoxy)phenyl]methyl]-3-[3-(dimethylamino)-2,2-dimethylpropyl]-2-methylguanidine
CID 111576777
1-[[2-(cyclopropylmethoxy)phenyl]methyl]-2-methyl-3-(3-methylbutyl)guanidine
CID 111577189
1-[[2-(cyclopropylmethoxy)phenyl]methyl]-3-[2-(2-ethyl-1,3-thiazol-4-yl)ethyl]-2-methylguanidine;hydroiodide
CID 111577424
1-[[2-(cyclopropylmethoxy)phenyl]methyl]-2-methyl-3-[(2-methyl-1,3-thiazol-5-yl)methyl]guanidine;hydroiodide
CID 111577220

Frequently Asked Questions

What is the IUPAC name of 1-[[2-(cyclopropylmethoxy)phenyl]methyl]-3-[[6-(dimethylamino)-2-pyridinyl]methyl]-2-methylguanidine?
The IUPAC name of 1-[[2-(cyclopropylmethoxy)phenyl]methyl]-3-[[6-(dimethylamino)-2-pyridinyl]methyl]-2-methylguanidine (CID 109403750) is 1-[[2-(cyclopropylmethoxy)phenyl]methyl]-3-[[6-(dimethylamino)-2-pyridinyl]methyl]-2-methylguanidine.
What is the SMILES notation for 1-[[2-(cyclopropylmethoxy)phenyl]methyl]-3-[[6-(dimethylamino)-2-pyridinyl]methyl]-2-methylguanidine?
The canonical SMILES for 1-[[2-(cyclopropylmethoxy)phenyl]methyl]-3-[[6-(dimethylamino)-2-pyridinyl]methyl]-2-methylguanidine is C/N=C(/NCc1cccc(N(C)C)n1)NCc1ccccc1OCC1CC1.
What is the InChIKey of 1-[[2-(cyclopropylmethoxy)phenyl]methyl]-3-[[6-(dimethylamino)-2-pyridinyl]methyl]-2-methylguanidine?
The InChIKey is NGTLIYQMQJYPNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N5O/c1-22-21(24-14-18-8-6-10-20(25-18)26(2)3)23-13-17-7-4-5-9-19(17)27-15-16-11-12-16/h4-10,16H,11-15H2,1-3H3,(H2,22,23,24).
What are the key properties of 1-[[2-(cyclopropylmethoxy)phenyl]methyl]-3-[[6-(dimethylamino)-2-pyridinyl]methyl]-2-methylguanidine?
1-[[2-(cyclopropylmethoxy)phenyl]methyl]-3-[[6-(dimethylamino)-2-pyridinyl]methyl]-2-methylguanidine has a molecular weight of 367.50 g/mol, XLogP of 2.80, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-(cyclopropylmethoxy)phenyl]methyl]-3-[[6-(dimethylamino)-2-pyridinyl]methyl]-2-methylguanidine is sourced from PubChem (CID 109403750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).