1-(3-ethoxypropyl)-2-[[(3S)-1-propan-2-ylpyrrolidin-3-yl]methyl]-3-prop-2-enylguanidine

C17H34N4O — CID 95293372

IUPAC1-(3-ethoxypropyl)-2-[[(3S)-1-propan-2-ylpyrrolidin-3-yl]methyl]-3-prop-2-enylguanidine
SMILESC=CCN/C(=N\C[C@H]1CCN(C(C)C)C1)NCCCOCC
InChIInChI=1S/C17H34N4O/c1-5-9-18-17(19-10-7-12-22-6-2)20-13-16-8-11-21(14-16)15(3)4/h5,15-16H,1,6-14H2,2-4H3,(H2,18,19,20)/t16-/m1/s1
InChIKeyBGNDBSUVARRAJD-MRXNPFEDSA-N
MW310.49 g/mol
LogP1.86
Rot. Bonds10

About 1-(3-ethoxypropyl)-2-[[(3S)-1-propan-2-ylpyrrolidin-3-yl]methyl]-3-prop-2-enylguanidine

1-(3-ethoxypropyl)-2-[[(3S)-1-propan-2-ylpyrrolidin-3-yl]methyl]-3-prop-2-enylguanidine (PubChem CID 95293372) has the molecular formula C17H34N4O and a molecular weight of 310.49 g/mol. Its IUPAC name is 1-(3-ethoxypropyl)-2-[[(3S)-1-propan-2-ylpyrrolidin-3-yl]methyl]-3-prop-2-enylguanidine.

Molecular Properties

Compound Name1-(3-ethoxypropyl)-2-[[(3S)-1-propan-2-ylpyrrolidin-3-yl]methyl]-3-prop-2-enylguanidine
PubChem CID95293372
Molecular FormulaC17H34N4O
Molecular Weight310.49 g/mol
Exact Mass310.27
IUPAC Name1-(3-ethoxypropyl)-2-[[(3S)-1-propan-2-ylpyrrolidin-3-yl]methyl]-3-prop-2-enylguanidine
SMILESC=CCN/C(=N\C[C@H]1CCN(C(C)C)C1)NCCCOCC
InChIInChI=1S/C17H34N4O/c1-5-9-18-17(19-10-7-12-22-6-2)20-13-16-8-11-21(14-16)15(3)4/h5,15-16H,1,6-14H2,2-4H3,(H2,18,19,20)/t16-/m1/s1
InChIKeyBGNDBSUVARRAJD-MRXNPFEDSA-N
XLogP1.86
TPSA48.89 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.49
LogP ≤ 51.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

1-(3-Ethoxypropyl)-2-[(1-propan-2-ylpyrrolidin-3-yl)methyl]-3-prop-2-enylguanidine
CID 54738851
1-(3-Ethoxypropyl)-2-[(1-propan-2-ylpyrrolidin-3-yl)methyl]-3-prop-2-enylguanidine;hydroiodide
CID 54738850
1-(3-ethoxypropyl)-2-[[(3R)-1-propan-2-ylpyrrolidin-3-yl]methyl]-3-prop-2-enylguanidine
CID 95293371
3-Ethyl-1-methyl-1-(oxolan-3-ylmethyl)-2-prop-2-enylguanidine
CID 109382140
2-[3-[Di(propan-2-yl)amino]propyl]-3-ethyl-1-methyl-1-(oxolan-3-ylmethyl)guanidine
CID 109382624
2-[2-[Bis(prop-2-enyl)amino]-3-methylbutyl]-3-ethyl-1-methyl-1-(oxolan-3-ylmethyl)guanidine;hydroiodide
CID 109382839
2-[2-[Bis(prop-2-enyl)amino]-3-methylbutyl]-3-ethyl-1-methyl-1-(oxolan-3-ylmethyl)guanidine
CID 109382840
1,2-Dimethyl-1-(oxolan-3-ylmethyl)-3-prop-2-enylguanidine
CID 109382928
3-[2-[Bis(prop-2-enyl)amino]-3-methylbutyl]-1,2-dimethyl-1-(oxolan-3-ylmethyl)guanidine;hydroiodide
CID 109383227
3-[2-[Bis(prop-2-enyl)amino]-3-methylbutyl]-1,2-dimethyl-1-(oxolan-3-ylmethyl)guanidine
CID 109383228
3-[3-[Di(propan-2-yl)amino]propyl]-1,2-dimethyl-1-(oxolan-3-ylmethyl)guanidine
CID 109385841
2-[2-[Bis(prop-2-enyl)amino]-3-methylbutyl]-1-ethyl-3-[3-(oxolan-3-yloxy)propyl]guanidine
CID 109673779

Frequently Asked Questions

What is the IUPAC name of 1-(3-ethoxypropyl)-2-[[(3S)-1-propan-2-ylpyrrolidin-3-yl]methyl]-3-prop-2-enylguanidine?
The IUPAC name of 1-(3-ethoxypropyl)-2-[[(3S)-1-propan-2-ylpyrrolidin-3-yl]methyl]-3-prop-2-enylguanidine (CID 95293372) is 1-(3-ethoxypropyl)-2-[[(3S)-1-propan-2-ylpyrrolidin-3-yl]methyl]-3-prop-2-enylguanidine.
What is the SMILES notation for 1-(3-ethoxypropyl)-2-[[(3S)-1-propan-2-ylpyrrolidin-3-yl]methyl]-3-prop-2-enylguanidine?
The canonical SMILES for 1-(3-ethoxypropyl)-2-[[(3S)-1-propan-2-ylpyrrolidin-3-yl]methyl]-3-prop-2-enylguanidine is C=CCN/C(=N\C[C@H]1CCN(C(C)C)C1)NCCCOCC.
What is the InChIKey of 1-(3-ethoxypropyl)-2-[[(3S)-1-propan-2-ylpyrrolidin-3-yl]methyl]-3-prop-2-enylguanidine?
The InChIKey is BGNDBSUVARRAJD-MRXNPFEDSA-N. The full InChI is InChI=1S/C17H34N4O/c1-5-9-18-17(19-10-7-12-22-6-2)20-13-16-8-11-21(14-16)15(3)4/h5,15-16H,1,6-14H2,2-4H3,(H2,18,19,20)/t16-/m1/s1.
What are the key properties of 1-(3-ethoxypropyl)-2-[[(3S)-1-propan-2-ylpyrrolidin-3-yl]methyl]-3-prop-2-enylguanidine?
1-(3-ethoxypropyl)-2-[[(3S)-1-propan-2-ylpyrrolidin-3-yl]methyl]-3-prop-2-enylguanidine has a molecular weight of 310.49 g/mol, XLogP of 1.86, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-ethoxypropyl)-2-[[(3S)-1-propan-2-ylpyrrolidin-3-yl]methyl]-3-prop-2-enylguanidine is sourced from PubChem (CID 95293372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).