1-ethyl-2-[(1-phenylcyclopropyl)methyl]-3-prop-2-ynylguanidine

C16H21N3 — CID 111848565

IUPAC1-ethyl-2-[(1-phenylcyclopropyl)methyl]-3-prop-2-ynylguanidine
SMILESC#CCN/C(=N/CC1(c2ccccc2)CC1)NCC
InChIInChI=1S/C16H21N3/c1-3-12-18-15(17-4-2)19-13-16(10-11-16)14-8-6-5-7-9-14/h1,5-9H,4,10-13H2,2H3,(H2,17,18,19)
InChIKeyCDEMNAPCFQECAN-UHFFFAOYSA-N
MW255.36 g/mol
LogP1.91
Rot. Bonds5

About 1-ethyl-2-[(1-phenylcyclopropyl)methyl]-3-prop-2-ynylguanidine

1-ethyl-2-[(1-phenylcyclopropyl)methyl]-3-prop-2-ynylguanidine (PubChem CID 111848565) has the molecular formula C16H21N3 and a molecular weight of 255.36 g/mol. Its IUPAC name is 1-ethyl-2-[(1-phenylcyclopropyl)methyl]-3-prop-2-ynylguanidine.

Molecular Properties

Compound Name1-ethyl-2-[(1-phenylcyclopropyl)methyl]-3-prop-2-ynylguanidine
PubChem CID111848565
Molecular FormulaC16H21N3
Molecular Weight255.36 g/mol
Exact Mass255.17
IUPAC Name1-ethyl-2-[(1-phenylcyclopropyl)methyl]-3-prop-2-ynylguanidine
SMILESC#CCN/C(=N/CC1(c2ccccc2)CC1)NCC
InChIInChI=1S/C16H21N3/c1-3-12-18-15(17-4-2)19-13-16(10-11-16)14-8-6-5-7-9-14/h1,5-9H,4,10-13H2,2H3,(H2,17,18,19)
InChIKeyCDEMNAPCFQECAN-UHFFFAOYSA-N
XLogP1.91
TPSA36.42 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.36
LogP ≤ 51.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

1-ethyl-2-[(1-phenylcyclopropyl)methyl]-3-prop-2-enylguanidine
CID 110982843
1-ethyl-3-(2-hydroxyethyl)-2-[(1-phenylcyclobutyl)methyl]guanidine
CID 111998787
1-ethyl-2-[(1-phenylcyclopropyl)methyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
CID 111999914
1-ethyl-3-(3-hydroxy-2-phenylpropyl)-2-[(1-phenylcyclopropyl)methyl]guanidine
CID 109410657
1-ethyl-3-[2-(ethylsulfonylamino)ethyl]-2-[(1-phenylcyclopropyl)methyl]guanidine
CID 111855818
1-ethyl-2-[[1-(2-methoxyphenyl)cyclopentyl]methyl]-3-prop-2-ynylguanidine
CID 111849179
methyl 3-[[N-ethyl-N'-[(1-phenylcyclopropyl)methyl]carbamimidoyl]amino]-2-methylpropanoate
CID 111855798
1-ethyl-3-(2-methylsulfanylethyl)-2-[(1-phenylcyclobutyl)methyl]guanidine
CID 111344761
1-ethyl-3-[2-(2-hydroxyethyl)-4-methylpentyl]-2-[(1-phenylcyclopropyl)methyl]guanidine
CID 111715390
1-ethyl-2-[(1-hydroxycyclopentyl)methyl]-3-[(1-phenylcyclopropyl)methyl]guanidine
CID 111998337
1-ethyl-3-(2-methylsulfonylethyl)-2-[(1-phenylcyclopentyl)methyl]guanidine
CID 111852474
1-(cyclopropylmethyl)-3-ethyl-2-[(4-phenyloxan-4-yl)methyl]guanidine
CID 111869800

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-[(1-phenylcyclopropyl)methyl]-3-prop-2-ynylguanidine?
The IUPAC name of 1-ethyl-2-[(1-phenylcyclopropyl)methyl]-3-prop-2-ynylguanidine (CID 111848565) is 1-ethyl-2-[(1-phenylcyclopropyl)methyl]-3-prop-2-ynylguanidine.
What is the SMILES notation for 1-ethyl-2-[(1-phenylcyclopropyl)methyl]-3-prop-2-ynylguanidine?
The canonical SMILES for 1-ethyl-2-[(1-phenylcyclopropyl)methyl]-3-prop-2-ynylguanidine is C#CCN/C(=N/CC1(c2ccccc2)CC1)NCC.
What is the InChIKey of 1-ethyl-2-[(1-phenylcyclopropyl)methyl]-3-prop-2-ynylguanidine?
The InChIKey is CDEMNAPCFQECAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3/c1-3-12-18-15(17-4-2)19-13-16(10-11-16)14-8-6-5-7-9-14/h1,5-9H,4,10-13H2,2H3,(H2,17,18,19).
What are the key properties of 1-ethyl-2-[(1-phenylcyclopropyl)methyl]-3-prop-2-ynylguanidine?
1-ethyl-2-[(1-phenylcyclopropyl)methyl]-3-prop-2-ynylguanidine has a molecular weight of 255.36 g/mol, XLogP of 1.91, 5 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-[(1-phenylcyclopropyl)methyl]-3-prop-2-ynylguanidine is sourced from PubChem (CID 111848565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).