1-(cyclopropylmethyl)-3-ethyl-2-[(4-phenyloxan-4-yl)methyl]guanidine

C19H29N3O — CID 111869800

IUPAC1-(cyclopropylmethyl)-3-ethyl-2-[(4-phenyloxan-4-yl)methyl]guanidine
SMILESCCN/C(=N\CC1(c2ccccc2)CCOCC1)NCC1CC1
InChIInChI=1S/C19H29N3O/c1-2-20-18(21-14-16-8-9-16)22-15-19(10-12-23-13-11-19)17-6-4-3-5-7-17/h3-7,16H,2,8-15H2,1H3,(H2,20,21,22)
InChIKeyZDRJUIHMMSHMGZ-UHFFFAOYSA-N
MW315.46 g/mol
LogP2.70
Rot. Bonds6

About 1-(cyclopropylmethyl)-3-ethyl-2-[(4-phenyloxan-4-yl)methyl]guanidine

1-(cyclopropylmethyl)-3-ethyl-2-[(4-phenyloxan-4-yl)methyl]guanidine (PubChem CID 111869800) has the molecular formula C19H29N3O and a molecular weight of 315.46 g/mol. Its IUPAC name is 1-(cyclopropylmethyl)-3-ethyl-2-[(4-phenyloxan-4-yl)methyl]guanidine.

Molecular Properties

Compound Name1-(cyclopropylmethyl)-3-ethyl-2-[(4-phenyloxan-4-yl)methyl]guanidine
PubChem CID111869800
Molecular FormulaC19H29N3O
Molecular Weight315.46 g/mol
Exact Mass315.23
IUPAC Name1-(cyclopropylmethyl)-3-ethyl-2-[(4-phenyloxan-4-yl)methyl]guanidine
SMILESCCN/C(=N\CC1(c2ccccc2)CCOCC1)NCC1CC1
InChIInChI=1S/C19H29N3O/c1-2-20-18(21-14-16-8-9-16)22-15-19(10-12-23-13-11-19)17-6-4-3-5-7-17/h3-7,16H,2,8-15H2,1H3,(H2,20,21,22)
InChIKeyZDRJUIHMMSHMGZ-UHFFFAOYSA-N
XLogP2.70
TPSA45.65 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.46
LogP ≤ 52.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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-(cyclopropylmethyl)-3-ethyl-2-[[4-(4-methoxyphenyl)oxan-4-yl]methyl]guanidine;hydroiodide
CID 111867643
1-cyclopropyl-3-ethyl-2-[(4-phenyloxan-4-yl)methyl]guanidine
CID 110989153
1-ethyl-3-[(1-ethylpyrrolidin-2-yl)methyl]-2-[(4-phenyloxan-4-yl)methyl]guanidine
CID 111263025
1-(2,3-dihydro-1-benzofuran-2-ylmethyl)-3-ethyl-2-[(4-phenyloxan-4-yl)methyl]guanidine
CID 111950131
1-ethyl-3-[3-(oxolan-3-ylmethoxy)propyl]-2-[(4-phenyloxan-4-yl)methyl]guanidine
CID 111648476
1-(cyclopropylmethyl)-3-ethyl-2-[[1-(4-fluorophenyl)cyclopropyl]methyl]guanidine
CID 111869798
1-ethyl-3-[2-(2-methoxyphenyl)ethyl]-2-[(4-phenyloxan-4-yl)methyl]guanidine;hydroiodide
CID 111340914
1-ethyl-3-[2-(4-fluorophenyl)ethyl]-2-[(4-phenyloxan-4-yl)methyl]guanidine
CID 111230819
1-(cyclopropylmethyl)-2-[[4-(2,4-dichlorophenyl)oxan-4-yl]methyl]-3-ethylguanidine;hydroiodide
CID 111870736
1-ethyl-3-[2-(4-methoxyphenoxy)ethyl]-2-[(4-phenyloxan-4-yl)methyl]guanidine
CID 111410899
1-[(1,1-dioxothiolan-3-yl)methyl]-3-ethyl-2-[(1-phenylcyclopentyl)methyl]guanidine
CID 111852916
1-ethyl-3-(3-morpholin-4-ylpropyl)-2-[(4-phenyloxan-4-yl)methyl]guanidine
CID 110972749

Frequently Asked Questions

What is the IUPAC name of 1-(cyclopropylmethyl)-3-ethyl-2-[(4-phenyloxan-4-yl)methyl]guanidine?
The IUPAC name of 1-(cyclopropylmethyl)-3-ethyl-2-[(4-phenyloxan-4-yl)methyl]guanidine (CID 111869800) is 1-(cyclopropylmethyl)-3-ethyl-2-[(4-phenyloxan-4-yl)methyl]guanidine.
What is the SMILES notation for 1-(cyclopropylmethyl)-3-ethyl-2-[(4-phenyloxan-4-yl)methyl]guanidine?
The canonical SMILES for 1-(cyclopropylmethyl)-3-ethyl-2-[(4-phenyloxan-4-yl)methyl]guanidine is CCN/C(=N\CC1(c2ccccc2)CCOCC1)NCC1CC1.
What is the InChIKey of 1-(cyclopropylmethyl)-3-ethyl-2-[(4-phenyloxan-4-yl)methyl]guanidine?
The InChIKey is ZDRJUIHMMSHMGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29N3O/c1-2-20-18(21-14-16-8-9-16)22-15-19(10-12-23-13-11-19)17-6-4-3-5-7-17/h3-7,16H,2,8-15H2,1H3,(H2,20,21,22).
What are the key properties of 1-(cyclopropylmethyl)-3-ethyl-2-[(4-phenyloxan-4-yl)methyl]guanidine?
1-(cyclopropylmethyl)-3-ethyl-2-[(4-phenyloxan-4-yl)methyl]guanidine has a molecular weight of 315.46 g/mol, XLogP of 2.70, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(cyclopropylmethyl)-3-ethyl-2-[(4-phenyloxan-4-yl)methyl]guanidine is sourced from PubChem (CID 111869800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).