1-ethyl-3-[(1-phenylcyclobutyl)methyl]-2-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]guanidine

C24H33N5 — CID 111855362

IUPAC1-ethyl-3-[(1-phenylcyclobutyl)methyl]-2-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]guanidine
SMILESCCN/C(=N\Cc1ccnc(N2CCCC2)c1)NCC1(c2ccccc2)CCC1
InChIInChI=1S/C24H33N5/c1-2-25-23(28-19-24(12-8-13-24)21-9-4-3-5-10-21)27-18-20-11-14-26-22(17-20)29-15-6-7-16-29/h3-5,9-11,14,17H,2,6-8,12-13,15-16,18-19H2,1H3,(H2,25,27,28)
InChIKeyUBVZWYUWAKTDMJ-UHFFFAOYSA-N
MW391.56 g/mol
LogP3.86
Rot. Bonds7

About 1-ethyl-3-[(1-phenylcyclobutyl)methyl]-2-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]guanidine

1-ethyl-3-[(1-phenylcyclobutyl)methyl]-2-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]guanidine (PubChem CID 111855362) has the molecular formula C24H33N5 and a molecular weight of 391.56 g/mol. Its IUPAC name is 1-ethyl-3-[(1-phenylcyclobutyl)methyl]-2-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]guanidine.

Molecular Properties

Compound Name1-ethyl-3-[(1-phenylcyclobutyl)methyl]-2-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]guanidine
PubChem CID111855362
Molecular FormulaC24H33N5
Molecular Weight391.56 g/mol
Exact Mass391.27
IUPAC Name1-ethyl-3-[(1-phenylcyclobutyl)methyl]-2-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]guanidine
SMILESCCN/C(=N\Cc1ccnc(N2CCCC2)c1)NCC1(c2ccccc2)CCC1
InChIInChI=1S/C24H33N5/c1-2-25-23(28-19-24(12-8-13-24)21-9-4-3-5-10-21)27-18-20-11-14-26-22(17-20)29-15-6-7-16-29/h3-5,9-11,14,17H,2,6-8,12-13,15-16,18-19H2,1H3,(H2,25,27,28)
InChIKeyUBVZWYUWAKTDMJ-UHFFFAOYSA-N
XLogP3.86
TPSA52.55 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.56
LogP ≤ 53.86
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

1-ethyl-2-[[2-(4-ethylpiperazin-1-yl)-4-pyridinyl]methyl]-3-[(1-phenylcyclopropyl)methyl]guanidine;hydroiodide
CID 111857149
2-[[2-(azepan-1-yl)-4-pyridinyl]methyl]-1-benzyl-3-ethylguanidine
CID 111546151
1-ethyl-3-(2-phenoxyethyl)-2-[(2-piperidin-1-yl-4-pyridinyl)methyl]guanidine
CID 111006575
1-[(1-phenylcyclopropyl)methyl]-3-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]urea
CID 36964043
1-[(2-chlorophenyl)methyl]-3-ethyl-2-[(2-piperidin-1-yl-4-pyridinyl)methyl]guanidine;hydroiodide
CID 111173915
2-[[2-(azepan-1-yl)-4-pyridinyl]methyl]-1-(cyclopropylmethyl)-3-ethylguanidine
CID 111999411
1-tert-butyl-3-ethyl-2-[(2-piperidin-1-yl-4-pyridinyl)methyl]guanidine;hydroiodide
CID 110967147
1-ethyl-3-(2-piperidin-1-ylethyl)-2-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]guanidine
CID 111415651
1-ethyl-3-(2-methoxyethyl)-2-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]guanidine
CID 110942566
1-ethyl-3-(2-methylpropyl)-2-[(2-piperidin-1-yl-4-pyridinyl)methyl]guanidine;hydroiodide
CID 111178011
1-butan-2-yl-3-ethyl-2-[(2-piperidin-1-yl-4-pyridinyl)methyl]guanidine
CID 110946018
2-[[2-(azepan-1-yl)-4-pyridinyl]methyl]-1-ethyl-3-(1-pyridin-2-ylpiperidin-4-yl)guanidine;hydroiodide
CID 111992770

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[(1-phenylcyclobutyl)methyl]-2-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]guanidine?
The IUPAC name of 1-ethyl-3-[(1-phenylcyclobutyl)methyl]-2-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]guanidine (CID 111855362) is 1-ethyl-3-[(1-phenylcyclobutyl)methyl]-2-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]guanidine.
What is the SMILES notation for 1-ethyl-3-[(1-phenylcyclobutyl)methyl]-2-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]guanidine?
The canonical SMILES for 1-ethyl-3-[(1-phenylcyclobutyl)methyl]-2-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]guanidine is CCN/C(=N\Cc1ccnc(N2CCCC2)c1)NCC1(c2ccccc2)CCC1.
What is the InChIKey of 1-ethyl-3-[(1-phenylcyclobutyl)methyl]-2-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]guanidine?
The InChIKey is UBVZWYUWAKTDMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H33N5/c1-2-25-23(28-19-24(12-8-13-24)21-9-4-3-5-10-21)27-18-20-11-14-26-22(17-20)29-15-6-7-16-29/h3-5,9-11,14,17H,2,6-8,12-13,15-16,18-19H2,1H3,(H2,25,27,28).
What are the key properties of 1-ethyl-3-[(1-phenylcyclobutyl)methyl]-2-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]guanidine?
1-ethyl-3-[(1-phenylcyclobutyl)methyl]-2-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]guanidine has a molecular weight of 391.56 g/mol, XLogP of 3.86, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[(1-phenylcyclobutyl)methyl]-2-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]guanidine is sourced from PubChem (CID 111855362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).