1-[(2R)-butan-2-yl]-2-(cyclopropylmethyl)-3-prop-2-enylguanidine

C12H23N3 — CID 95573147

IUPAC1-[(2R)-butan-2-yl]-2-(cyclopropylmethyl)-3-prop-2-enylguanidine
SMILESC=CCN/C(=N\CC1CC1)N[C@H](C)CC
InChIInChI=1S/C12H23N3/c1-4-8-13-12(15-10(3)5-2)14-9-11-6-7-11/h4,10-11H,1,5-9H2,2-3H3,(H2,13,14,15)/t10-/m1/s1
InChIKeyALXKSTMCYSHWKE-SNVBAGLBSA-N
MW209.34 g/mol
LogP1.92
Rot. Bonds6

About 1-[(2R)-butan-2-yl]-2-(cyclopropylmethyl)-3-prop-2-enylguanidine

1-[(2R)-butan-2-yl]-2-(cyclopropylmethyl)-3-prop-2-enylguanidine (PubChem CID 95573147) has the molecular formula C12H23N3 and a molecular weight of 209.34 g/mol. Its IUPAC name is 1-[(2R)-butan-2-yl]-2-(cyclopropylmethyl)-3-prop-2-enylguanidine.

Molecular Properties

Compound Name1-[(2R)-butan-2-yl]-2-(cyclopropylmethyl)-3-prop-2-enylguanidine
PubChem CID95573147
Molecular FormulaC12H23N3
Molecular Weight209.34 g/mol
Exact Mass209.19
IUPAC Name1-[(2R)-butan-2-yl]-2-(cyclopropylmethyl)-3-prop-2-enylguanidine
SMILESC=CCN/C(=N\CC1CC1)N[C@H](C)CC
InChIInChI=1S/C12H23N3/c1-4-8-13-12(15-10(3)5-2)14-9-11-6-7-11/h4,10-11H,1,5-9H2,2-3H3,(H2,13,14,15)/t10-/m1/s1
InChIKeyALXKSTMCYSHWKE-SNVBAGLBSA-N
XLogP1.92
TPSA36.42 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.34
LogP ≤ 51.92
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': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[(2R)-butan-2-yl]-2-(cyclopropylmethyl)-3-prop-2-enylguanidine?
The IUPAC name of 1-[(2R)-butan-2-yl]-2-(cyclopropylmethyl)-3-prop-2-enylguanidine (CID 95573147) is 1-[(2R)-butan-2-yl]-2-(cyclopropylmethyl)-3-prop-2-enylguanidine.
What is the SMILES notation for 1-[(2R)-butan-2-yl]-2-(cyclopropylmethyl)-3-prop-2-enylguanidine?
The canonical SMILES for 1-[(2R)-butan-2-yl]-2-(cyclopropylmethyl)-3-prop-2-enylguanidine is C=CCN/C(=N\CC1CC1)N[C@H](C)CC.
What is the InChIKey of 1-[(2R)-butan-2-yl]-2-(cyclopropylmethyl)-3-prop-2-enylguanidine?
The InChIKey is ALXKSTMCYSHWKE-SNVBAGLBSA-N. The full InChI is InChI=1S/C12H23N3/c1-4-8-13-12(15-10(3)5-2)14-9-11-6-7-11/h4,10-11H,1,5-9H2,2-3H3,(H2,13,14,15)/t10-/m1/s1.
What are the key properties of 1-[(2R)-butan-2-yl]-2-(cyclopropylmethyl)-3-prop-2-enylguanidine?
1-[(2R)-butan-2-yl]-2-(cyclopropylmethyl)-3-prop-2-enylguanidine has a molecular weight of 209.34 g/mol, XLogP of 1.92, 6 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R)-butan-2-yl]-2-(cyclopropylmethyl)-3-prop-2-enylguanidine is sourced from PubChem (CID 95573147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).