1-[3-(cyclopropylmethoxy)propyl]-3-[[4-(4-methoxyphenyl)thiophen-2-yl]methyl]-2-methylguanidine

C21H29N3O2S — CID 111967851

IUPAC1-[3-(cyclopropylmethoxy)propyl]-3-[[4-(4-methoxyphenyl)thiophen-2-yl]methyl]-2-methylguanidine
SMILESC/N=C(\NCCCOCC1CC1)NCc1cc(-c2ccc(OC)cc2)cs1
InChIInChI=1S/C21H29N3O2S/c1-22-21(23-10-3-11-26-14-16-4-5-16)24-13-20-12-18(15-27-20)17-6-8-19(25-2)9-7-17/h6-9,12,15-16H,3-5,10-11,13-14H2,1-2H3,(H2,22,23,24)
InChIKeyDBJRCPWOABJPHF-UHFFFAOYSA-N
MW387.55 g/mol
LogP3.91
Rot. Bonds10

About 1-[3-(cyclopropylmethoxy)propyl]-3-[[4-(4-methoxyphenyl)thiophen-2-yl]methyl]-2-methylguanidine

1-[3-(cyclopropylmethoxy)propyl]-3-[[4-(4-methoxyphenyl)thiophen-2-yl]methyl]-2-methylguanidine (PubChem CID 111967851) has the molecular formula C21H29N3O2S and a molecular weight of 387.55 g/mol. Its IUPAC name is 1-[3-(cyclopropylmethoxy)propyl]-3-[[4-(4-methoxyphenyl)thiophen-2-yl]methyl]-2-methylguanidine.

Molecular Properties

Compound Name1-[3-(cyclopropylmethoxy)propyl]-3-[[4-(4-methoxyphenyl)thiophen-2-yl]methyl]-2-methylguanidine
PubChem CID111967851
Molecular FormulaC21H29N3O2S
Molecular Weight387.55 g/mol
Exact Mass387.20
IUPAC Name1-[3-(cyclopropylmethoxy)propyl]-3-[[4-(4-methoxyphenyl)thiophen-2-yl]methyl]-2-methylguanidine
SMILESC/N=C(\NCCCOCC1CC1)NCc1cc(-c2ccc(OC)cc2)cs1
InChIInChI=1S/C21H29N3O2S/c1-22-21(23-10-3-11-26-14-16-4-5-16)24-13-20-12-18(15-27-20)17-6-8-19(25-2)9-7-17/h6-9,12,15-16H,3-5,10-11,13-14H2,1-2H3,(H2,22,23,24)
InChIKeyDBJRCPWOABJPHF-UHFFFAOYSA-N
XLogP3.91
TPSA54.88 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.55
LogP ≤ 53.91
H-Bond Donors ≤ 52
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-[2-(cyclopropylmethoxy)ethyl]-3-[(4-methoxyphenyl)methyl]-2-methylguanidine
CID 111762055
1-[3-(cyclopropylmethoxy)propyl]-3-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]-2-methylguanidine
CID 111392711
1-[3-(cyclopropylmethoxy)propyl]-3-[3-(3-methoxyphenoxy)propyl]-2-methylguanidine
CID 111797532
1-[3-(cyclopropylmethoxy)propyl]-3-[2-(2,5-dimethoxyphenyl)ethyl]-2-methylguanidine
CID 111390945
1-[3-(cyclopropylmethoxy)propyl]-3-[3-(4-methoxyphenyl)butyl]-2-methylguanidine;hydroiodide
CID 111641299
1-[3-(cyclopropylmethoxy)propyl]-2-methyl-3-[3-(4-methylphenoxy)propyl]guanidine;hydroiodide
CID 111390854
1-[2-(4-methoxyphenyl)ethyl]-2-methyl-3-[3-(oxan-4-ylmethoxy)propyl]guanidine;hydroiodide
CID 111644479
1-[3-(cyclopropylmethoxy)propyl]-3-[2-(2-hydroxy-4-methoxyphenyl)ethyl]-2-methylguanidine;hydroiodide
CID 111786830
1-[3-(cyclopropylmethoxy)propyl]-3-[(3,4-dimethoxyphenyl)methyl]-2-methylguanidine;hydroiodide
CID 111201013
1-benzyl-3-[3-(cyclopropylmethoxy)propyl]-2-methylguanidine
CID 110954544
1-[3-(cyclopropylmethoxy)propyl]-3-[(4-methoxy-3-methylphenyl)methyl]-2-methylguanidine
CID 111393311
1-[3-(cyclopropylmethoxy)propyl]-2-methyl-3-[(2-methyl-1,3-thiazol-5-yl)methyl]guanidine
CID 111392605

Frequently Asked Questions

What is the IUPAC name of 1-[3-(cyclopropylmethoxy)propyl]-3-[[4-(4-methoxyphenyl)thiophen-2-yl]methyl]-2-methylguanidine?
The IUPAC name of 1-[3-(cyclopropylmethoxy)propyl]-3-[[4-(4-methoxyphenyl)thiophen-2-yl]methyl]-2-methylguanidine (CID 111967851) is 1-[3-(cyclopropylmethoxy)propyl]-3-[[4-(4-methoxyphenyl)thiophen-2-yl]methyl]-2-methylguanidine.
What is the SMILES notation for 1-[3-(cyclopropylmethoxy)propyl]-3-[[4-(4-methoxyphenyl)thiophen-2-yl]methyl]-2-methylguanidine?
The canonical SMILES for 1-[3-(cyclopropylmethoxy)propyl]-3-[[4-(4-methoxyphenyl)thiophen-2-yl]methyl]-2-methylguanidine is C/N=C(\NCCCOCC1CC1)NCc1cc(-c2ccc(OC)cc2)cs1.
What is the InChIKey of 1-[3-(cyclopropylmethoxy)propyl]-3-[[4-(4-methoxyphenyl)thiophen-2-yl]methyl]-2-methylguanidine?
The InChIKey is DBJRCPWOABJPHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N3O2S/c1-22-21(23-10-3-11-26-14-16-4-5-16)24-13-20-12-18(15-27-20)17-6-8-19(25-2)9-7-17/h6-9,12,15-16H,3-5,10-11,13-14H2,1-2H3,(H2,22,23,24).
What are the key properties of 1-[3-(cyclopropylmethoxy)propyl]-3-[[4-(4-methoxyphenyl)thiophen-2-yl]methyl]-2-methylguanidine?
1-[3-(cyclopropylmethoxy)propyl]-3-[[4-(4-methoxyphenyl)thiophen-2-yl]methyl]-2-methylguanidine has a molecular weight of 387.55 g/mol, XLogP of 3.91, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(cyclopropylmethoxy)propyl]-3-[[4-(4-methoxyphenyl)thiophen-2-yl]methyl]-2-methylguanidine is sourced from PubChem (CID 111967851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).