1-[(2S)-2-cyanopropyl]-3-[(2-cyclopentyloxy-3-methoxyphenyl)methyl]-2-methylguanidine

C19H28N4O2 — CID 97055945

IUPAC1-[(2S)-2-cyanopropyl]-3-[(2-cyclopentyloxy-3-methoxyphenyl)methyl]-2-methylguanidine
SMILESC/N=C(/NCc1cccc(OC)c1OC1CCCC1)NCC(C)C#N
InChIInChI=1S/C19H28N4O2/c1-14(11-20)12-22-19(21-2)23-13-15-7-6-10-17(24-3)18(15)25-16-8-4-5-9-16/h6-7,10,14,16H,4-5,8-9,12-13H2,1-3H3,(H2,21,22,23)
InChIKeyJMHPAZIWFCWPIV-UHFFFAOYSA-N
MW344.46 g/mol
LogP2.84
Rot. Bonds7

About 1-[(2S)-2-cyanopropyl]-3-[(2-cyclopentyloxy-3-methoxyphenyl)methyl]-2-methylguanidine

1-[(2S)-2-cyanopropyl]-3-[(2-cyclopentyloxy-3-methoxyphenyl)methyl]-2-methylguanidine (PubChem CID 97055945) has the molecular formula C19H28N4O2 and a molecular weight of 344.46 g/mol. Its IUPAC name is 1-[(2S)-2-cyanopropyl]-3-[(2-cyclopentyloxy-3-methoxyphenyl)methyl]-2-methylguanidine.

Molecular Properties

Compound Name1-[(2S)-2-cyanopropyl]-3-[(2-cyclopentyloxy-3-methoxyphenyl)methyl]-2-methylguanidine
PubChem CID97055945
Molecular FormulaC19H28N4O2
Molecular Weight344.46 g/mol
Exact Mass344.22
IUPAC Name1-[(2S)-2-cyanopropyl]-3-[(2-cyclopentyloxy-3-methoxyphenyl)methyl]-2-methylguanidine
SMILESC/N=C(/NCc1cccc(OC)c1OC1CCCC1)NCC(C)C#N
InChIInChI=1S/C19H28N4O2/c1-14(11-20)12-22-19(21-2)23-13-15-7-6-10-17(24-3)18(15)25-16-8-4-5-9-16/h6-7,10,14,16H,4-5,8-9,12-13H2,1-3H3,(H2,21,22,23)
InChIKeyJMHPAZIWFCWPIV-UHFFFAOYSA-N
XLogP2.84
TPSA78.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.46
LogP ≤ 52.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-2-cyanopropyl]-3-[(2-cyclopentyloxy-3-methoxyphenyl)methyl]-2-methylguanidine?
The IUPAC name of 1-[(2S)-2-cyanopropyl]-3-[(2-cyclopentyloxy-3-methoxyphenyl)methyl]-2-methylguanidine (CID 97055945) is 1-[(2S)-2-cyanopropyl]-3-[(2-cyclopentyloxy-3-methoxyphenyl)methyl]-2-methylguanidine.
What is the SMILES notation for 1-[(2S)-2-cyanopropyl]-3-[(2-cyclopentyloxy-3-methoxyphenyl)methyl]-2-methylguanidine?
The canonical SMILES for 1-[(2S)-2-cyanopropyl]-3-[(2-cyclopentyloxy-3-methoxyphenyl)methyl]-2-methylguanidine is C/N=C(/NCc1cccc(OC)c1OC1CCCC1)NCC(C)C#N.
What is the InChIKey of 1-[(2S)-2-cyanopropyl]-3-[(2-cyclopentyloxy-3-methoxyphenyl)methyl]-2-methylguanidine?
The InChIKey is JMHPAZIWFCWPIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28N4O2/c1-14(11-20)12-22-19(21-2)23-13-15-7-6-10-17(24-3)18(15)25-16-8-4-5-9-16/h6-7,10,14,16H,4-5,8-9,12-13H2,1-3H3,(H2,21,22,23).
What are the key properties of 1-[(2S)-2-cyanopropyl]-3-[(2-cyclopentyloxy-3-methoxyphenyl)methyl]-2-methylguanidine?
1-[(2S)-2-cyanopropyl]-3-[(2-cyclopentyloxy-3-methoxyphenyl)methyl]-2-methylguanidine has a molecular weight of 344.46 g/mol, XLogP of 2.84, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-2-cyanopropyl]-3-[(2-cyclopentyloxy-3-methoxyphenyl)methyl]-2-methylguanidine is sourced from PubChem (CID 97055945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).