1-ethyl-2-[(1-ethylpyrrolidin-2-yl)methyl]-3-[3-(2-methylpiperidin-1-yl)-3-oxopropyl]guanidine

C19H37N5O — CID 111260995

IUPAC1-ethyl-2-[(1-ethylpyrrolidin-2-yl)methyl]-3-[3-(2-methylpiperidin-1-yl)-3-oxopropyl]guanidine
SMILESCCN/C(=N\CC1CCCN1CC)NCCC(=O)N1CCCCC1C
InChIInChI=1S/C19H37N5O/c1-4-20-19(22-15-17-10-8-13-23(17)5-2)21-12-11-18(25)24-14-7-6-9-16(24)3/h16-17H,4-15H2,1-3H3,(H2,20,21,22)
InChIKeyOTAMIHVULYVWOC-UHFFFAOYSA-N
MW351.54 g/mol
LogP1.82
Rot. Bonds7

About 1-ethyl-2-[(1-ethylpyrrolidin-2-yl)methyl]-3-[3-(2-methylpiperidin-1-yl)-3-oxopropyl]guanidine

1-ethyl-2-[(1-ethylpyrrolidin-2-yl)methyl]-3-[3-(2-methylpiperidin-1-yl)-3-oxopropyl]guanidine (PubChem CID 111260995) has the molecular formula C19H37N5O and a molecular weight of 351.54 g/mol. Its IUPAC name is 1-ethyl-2-[(1-ethylpyrrolidin-2-yl)methyl]-3-[3-(2-methylpiperidin-1-yl)-3-oxopropyl]guanidine.

Molecular Properties

Compound Name1-ethyl-2-[(1-ethylpyrrolidin-2-yl)methyl]-3-[3-(2-methylpiperidin-1-yl)-3-oxopropyl]guanidine
PubChem CID111260995
Molecular FormulaC19H37N5O
Molecular Weight351.54 g/mol
Exact Mass351.30
IUPAC Name1-ethyl-2-[(1-ethylpyrrolidin-2-yl)methyl]-3-[3-(2-methylpiperidin-1-yl)-3-oxopropyl]guanidine
SMILESCCN/C(=N\CC1CCCN1CC)NCCC(=O)N1CCCCC1C
InChIInChI=1S/C19H37N5O/c1-4-20-19(22-15-17-10-8-13-23(17)5-2)21-12-11-18(25)24-14-7-6-9-16(24)3/h16-17H,4-15H2,1-3H3,(H2,20,21,22)
InChIKeyOTAMIHVULYVWOC-UHFFFAOYSA-N
XLogP1.82
TPSA59.97 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.54
LogP ≤ 51.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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

3-[[N-ethyl-N'-[(1-ethylpyrrolidin-2-yl)methyl]carbamimidoyl]amino]-N-propylpropanamide;hydroiodide
CID 111262190
N-tert-butyl-2-[[ethylamino-[[3-(2-methylpiperidin-1-yl)-3-oxopropyl]amino]methylidene]amino]acetamide
CID 111383460
2-benzyl-1-ethyl-3-[3-(2-methylpiperidin-1-yl)-3-oxopropyl]guanidine
CID 110953802
1-ethyl-2-[(1-ethylpiperidin-2-yl)methyl]-3-(3-methoxypropyl)guanidine;hydroiodide
CID 111759112
1-ethyl-2-[(1-ethylpiperidin-2-yl)methyl]-3-(3,3,3-trifluoropropyl)guanidine
CID 109473183
2-[3-(cyclopropylmethoxy)propyl]-1-ethyl-3-[3-(2-methylpiperidin-1-yl)-3-oxopropyl]guanidine
CID 111391247
1-ethyl-2-[(1-ethylpyrrolidin-2-yl)methyl]-3-[4-(2-methoxyethoxy)butyl]guanidine
CID 111262057
1-ethyl-2-[(4-methoxyphenyl)methyl]-3-[3-(2-methylpiperidin-1-yl)-3-oxopropyl]guanidine
CID 111183112
1-ethyl-2-[(1-ethylpyrrolidin-2-yl)methyl]-3-[2-(methanesulfonamido)ethyl]guanidine;hydroiodide
CID 111263070
1-ethyl-2-[3-(2-methylpiperidin-1-yl)-3-oxopropyl]-3-prop-2-ynylguanidine;hydroiodide
CID 136921930
1-ethyl-2-[[1-(2-methoxyethyl)pyrrolidin-2-yl]methyl]-3-[3-(2-methylpiperidin-1-yl)propyl]guanidine
CID 111370675
1-ethyl-3-[3-(2-methylpiperidin-1-yl)-3-oxopropyl]-2-[3-(2-oxoazepan-1-yl)propyl]guanidine
CID 111347896

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-[(1-ethylpyrrolidin-2-yl)methyl]-3-[3-(2-methylpiperidin-1-yl)-3-oxopropyl]guanidine?
The IUPAC name of 1-ethyl-2-[(1-ethylpyrrolidin-2-yl)methyl]-3-[3-(2-methylpiperidin-1-yl)-3-oxopropyl]guanidine (CID 111260995) is 1-ethyl-2-[(1-ethylpyrrolidin-2-yl)methyl]-3-[3-(2-methylpiperidin-1-yl)-3-oxopropyl]guanidine.
What is the SMILES notation for 1-ethyl-2-[(1-ethylpyrrolidin-2-yl)methyl]-3-[3-(2-methylpiperidin-1-yl)-3-oxopropyl]guanidine?
The canonical SMILES for 1-ethyl-2-[(1-ethylpyrrolidin-2-yl)methyl]-3-[3-(2-methylpiperidin-1-yl)-3-oxopropyl]guanidine is CCN/C(=N\CC1CCCN1CC)NCCC(=O)N1CCCCC1C.
What is the InChIKey of 1-ethyl-2-[(1-ethylpyrrolidin-2-yl)methyl]-3-[3-(2-methylpiperidin-1-yl)-3-oxopropyl]guanidine?
The InChIKey is OTAMIHVULYVWOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H37N5O/c1-4-20-19(22-15-17-10-8-13-23(17)5-2)21-12-11-18(25)24-14-7-6-9-16(24)3/h16-17H,4-15H2,1-3H3,(H2,20,21,22).
What are the key properties of 1-ethyl-2-[(1-ethylpyrrolidin-2-yl)methyl]-3-[3-(2-methylpiperidin-1-yl)-3-oxopropyl]guanidine?
1-ethyl-2-[(1-ethylpyrrolidin-2-yl)methyl]-3-[3-(2-methylpiperidin-1-yl)-3-oxopropyl]guanidine has a molecular weight of 351.54 g/mol, XLogP of 1.82, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-[(1-ethylpyrrolidin-2-yl)methyl]-3-[3-(2-methylpiperidin-1-yl)-3-oxopropyl]guanidine is sourced from PubChem (CID 111260995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).