1-[[6-(cyclopropylmethoxy)-3-pyridinyl]methyl]-2-methyl-3-[(1-phenylcyclopropyl)methyl]guanidine;hydroiodide

C22H29IN4O — CID 111856409

IUPAC1-[[6-(cyclopropylmethoxy)-3-pyridinyl]methyl]-2-methyl-3-[(1-phenylcyclopropyl)methyl]guanidine;hydroiodide
SMILESC/N=C(/NCc1ccc(OCC2CC2)nc1)NCC1(c2ccccc2)CC1.I
InChIInChI=1S/C22H28N4O.HI/c1-23-21(26-16-22(11-12-22)19-5-3-2-4-6-19)25-14-18-9-10-20(24-13-18)27-15-17-7-8-17;/h2-6,9-10,13,17H,7-8,11-12,14-16H2,1H3,(H2,23,25,26);1H
InChIKeyAUXGRPRAZKMFNO-UHFFFAOYSA-N
MW492.41 g/mol
LogP3.89
Rot. Bonds8

About 1-[[6-(cyclopropylmethoxy)-3-pyridinyl]methyl]-2-methyl-3-[(1-phenylcyclopropyl)methyl]guanidine;hydroiodide

1-[[6-(cyclopropylmethoxy)-3-pyridinyl]methyl]-2-methyl-3-[(1-phenylcyclopropyl)methyl]guanidine;hydroiodide (PubChem CID 111856409) has the molecular formula C22H29IN4O and a molecular weight of 492.41 g/mol. Its IUPAC name is 1-[[6-(cyclopropylmethoxy)-3-pyridinyl]methyl]-2-methyl-3-[(1-phenylcyclopropyl)methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-[[6-(cyclopropylmethoxy)-3-pyridinyl]methyl]-2-methyl-3-[(1-phenylcyclopropyl)methyl]guanidine;hydroiodide
PubChem CID111856409
Molecular FormulaC22H29IN4O
Molecular Weight492.41 g/mol
Exact Mass492.14
IUPAC Name1-[[6-(cyclopropylmethoxy)-3-pyridinyl]methyl]-2-methyl-3-[(1-phenylcyclopropyl)methyl]guanidine;hydroiodide
SMILESC/N=C(/NCc1ccc(OCC2CC2)nc1)NCC1(c2ccccc2)CC1.I
InChIInChI=1S/C22H28N4O.HI/c1-23-21(26-16-22(11-12-22)19-5-3-2-4-6-19)25-14-18-9-10-20(24-13-18)27-15-17-7-8-17;/h2-6,9-10,13,17H,7-8,11-12,14-16H2,1H3,(H2,23,25,26);1H
InChIKeyAUXGRPRAZKMFNO-UHFFFAOYSA-N
XLogP3.89
TPSA58.54 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.41
LogP ≤ 53.89
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'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

1-[(6-methoxy-3-pyridinyl)methyl]-2-methyl-3-[(1-phenylcyclopentyl)methyl]guanidine;hydroiodide
CID 111852495
1-[[6-(cyclopropylmethoxy)-3-pyridinyl]methyl]-3-[(1-ethylcyclobutyl)methyl]-2-methylguanidine;hydroiodide
CID 109469340
1-[[6-(cyclopropylmethoxy)-3-pyridinyl]methyl]-2-methyl-3-(pyridin-2-ylmethyl)guanidine;hydroiodide
CID 110968587
1-[[2-(cyclopropylmethoxy)phenyl]methyl]-3-[[6-(cyclopropylmethoxy)-3-pyridinyl]methyl]-2-methylguanidine
CID 111576577
1-[[[N-[[6-(cyclopropylmethoxy)-3-pyridinyl]methyl]-N'-methylcarbamimidoyl]amino]methyl]-N,N-dimethylcyclopentane-1-carboxamide;hydroiodide
CID 111569622
1-[[6-(cyclopropylmethoxy)-3-pyridinyl]methyl]-3-[(4-methoxyphenyl)methyl]-2-methylguanidine
CID 111181887
1-[[6-(cyclopropylmethoxy)-3-pyridinyl]methyl]-2-methyl-3-[(3-methylphenyl)methyl]guanidine
CID 111899891
1-butyl-3-[[6-(cyclopropylmethoxy)-3-pyridinyl]methyl]-2-methylguanidine
CID 111150030
1-[[1-(3-fluorophenyl)cyclopropyl]methyl]-3-[(6-methoxy-3-pyridinyl)methyl]-2-methylguanidine;hydroiodide
CID 111638563
1-[[6-(cyclopropylmethoxy)-3-pyridinyl]methyl]-2-methyl-3-(2-pyridin-2-ylethyl)guanidine
CID 111193258
1-[[6-(cyclopropylmethoxy)-3-pyridinyl]methyl]-2-methyl-3-(3-methylbutyl)guanidine
CID 110977657
1-[[6-(2,6-dimethylmorpholin-4-yl)-3-pyridinyl]methyl]-2-methyl-3-[(1-phenylcyclopropyl)methyl]guanidine;hydroiodide
CID 111855737

Frequently Asked Questions

What is the IUPAC name of 1-[[6-(cyclopropylmethoxy)-3-pyridinyl]methyl]-2-methyl-3-[(1-phenylcyclopropyl)methyl]guanidine;hydroiodide?
The IUPAC name of 1-[[6-(cyclopropylmethoxy)-3-pyridinyl]methyl]-2-methyl-3-[(1-phenylcyclopropyl)methyl]guanidine;hydroiodide (CID 111856409) is 1-[[6-(cyclopropylmethoxy)-3-pyridinyl]methyl]-2-methyl-3-[(1-phenylcyclopropyl)methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-[[6-(cyclopropylmethoxy)-3-pyridinyl]methyl]-2-methyl-3-[(1-phenylcyclopropyl)methyl]guanidine;hydroiodide?
The canonical SMILES for 1-[[6-(cyclopropylmethoxy)-3-pyridinyl]methyl]-2-methyl-3-[(1-phenylcyclopropyl)methyl]guanidine;hydroiodide is C/N=C(/NCc1ccc(OCC2CC2)nc1)NCC1(c2ccccc2)CC1.I.
What is the InChIKey of 1-[[6-(cyclopropylmethoxy)-3-pyridinyl]methyl]-2-methyl-3-[(1-phenylcyclopropyl)methyl]guanidine;hydroiodide?
The InChIKey is AUXGRPRAZKMFNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N4O.HI/c1-23-21(26-16-22(11-12-22)19-5-3-2-4-6-19)25-14-18-9-10-20(24-13-18)27-15-17-7-8-17;/h2-6,9-10,13,17H,7-8,11-12,14-16H2,1H3,(H2,23,25,26);1H.
What are the key properties of 1-[[6-(cyclopropylmethoxy)-3-pyridinyl]methyl]-2-methyl-3-[(1-phenylcyclopropyl)methyl]guanidine;hydroiodide?
1-[[6-(cyclopropylmethoxy)-3-pyridinyl]methyl]-2-methyl-3-[(1-phenylcyclopropyl)methyl]guanidine;hydroiodide has a molecular weight of 492.41 g/mol, XLogP of 3.89, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[6-(cyclopropylmethoxy)-3-pyridinyl]methyl]-2-methyl-3-[(1-phenylcyclopropyl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111856409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).