2-methyl-1-[[4-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]-3-(1-propylpiperidin-4-yl)guanidine

C22H35N5O — CID 111017051

IUPAC2-methyl-1-[[4-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]-3-(1-propylpiperidin-4-yl)guanidine
SMILESCCCN1CCC(N/C(=N/C)NCc2ccc(CN3CCCC3=O)cc2)CC1
InChIInChI=1S/C22H35N5O/c1-3-12-26-14-10-20(11-15-26)25-22(23-2)24-16-18-6-8-19(9-7-18)17-27-13-4-5-21(27)28/h6-9,20H,3-5,10-17H2,1-2H3,(H2,23,24,25)
InChIKeyHCVXGYNZJCTYSF-UHFFFAOYSA-N
MW385.56 g/mol
LogP2.35
Rot. Bonds7

About 2-methyl-1-[[4-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]-3-(1-propylpiperidin-4-yl)guanidine

2-methyl-1-[[4-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]-3-(1-propylpiperidin-4-yl)guanidine (PubChem CID 111017051) has the molecular formula C22H35N5O and a molecular weight of 385.56 g/mol. Its IUPAC name is 2-methyl-1-[[4-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]-3-(1-propylpiperidin-4-yl)guanidine.

Molecular Properties

Compound Name2-methyl-1-[[4-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]-3-(1-propylpiperidin-4-yl)guanidine
PubChem CID111017051
Molecular FormulaC22H35N5O
Molecular Weight385.56 g/mol
Exact Mass385.28
IUPAC Name2-methyl-1-[[4-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]-3-(1-propylpiperidin-4-yl)guanidine
SMILESCCCN1CCC(N/C(=N/C)NCc2ccc(CN3CCCC3=O)cc2)CC1
InChIInChI=1S/C22H35N5O/c1-3-12-26-14-10-20(11-15-26)25-22(23-2)24-16-18-6-8-19(9-7-18)17-27-13-4-5-21(27)28/h6-9,20H,3-5,10-17H2,1-2H3,(H2,23,24,25)
InChIKeyHCVXGYNZJCTYSF-UHFFFAOYSA-N
XLogP2.35
TPSA59.97 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.56
LogP ≤ 52.35
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-(1-benzylpiperidin-4-yl)-2-methyl-3-[[4-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide
CID 110985553
2-methyl-1-[(4-methylphenyl)methyl]-3-(1-propylpiperidin-4-yl)guanidine;hydroiodide
CID 111018490
2-methyl-1-[[4-(morpholin-4-ylmethyl)phenyl]methyl]-3-(1-propylpiperidin-4-yl)guanidine
CID 111019247
2-methyl-1-[(4-piperidin-1-ylsulfonylphenyl)methyl]-3-(1-propylpiperidin-4-yl)guanidine
CID 111018995
1-cyclopentyl-2-methyl-3-[[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide
CID 110989900
1-(cyclopropylmethyl)-2-methyl-3-[[4-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide
CID 111867429
1-[[4-(dimethylamino)phenyl]methyl]-2-methyl-3-(1-propylpiperidin-4-yl)guanidine;hydroiodide
CID 111019232
1-[[4-[(dimethylamino)methyl]phenyl]methyl]-2-methyl-3-(1-propylpiperidin-4-yl)guanidine;hydroiodide
CID 111019262
N-butan-2-yl-4-[[[N'-methyl-N-(1-propylpiperidin-4-yl)carbamimidoyl]amino]methyl]benzamide
CID 111017901
2-methyl-1-[(4-methylphenyl)methyl]-3-[[4-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide
CID 111245312
2-methyl-1-(1-propylpiperidin-4-yl)-3-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]guanidine
CID 111019701
N-butyl-4-[[[N'-methyl-N-(1-propylpiperidin-4-yl)carbamimidoyl]amino]methyl]benzamide;hydroiodide
CID 111017866

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[[4-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]-3-(1-propylpiperidin-4-yl)guanidine?
The IUPAC name of 2-methyl-1-[[4-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]-3-(1-propylpiperidin-4-yl)guanidine (CID 111017051) is 2-methyl-1-[[4-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]-3-(1-propylpiperidin-4-yl)guanidine.
What is the SMILES notation for 2-methyl-1-[[4-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]-3-(1-propylpiperidin-4-yl)guanidine?
The canonical SMILES for 2-methyl-1-[[4-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]-3-(1-propylpiperidin-4-yl)guanidine is CCCN1CCC(N/C(=N/C)NCc2ccc(CN3CCCC3=O)cc2)CC1.
What is the InChIKey of 2-methyl-1-[[4-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]-3-(1-propylpiperidin-4-yl)guanidine?
The InChIKey is HCVXGYNZJCTYSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H35N5O/c1-3-12-26-14-10-20(11-15-26)25-22(23-2)24-16-18-6-8-19(9-7-18)17-27-13-4-5-21(27)28/h6-9,20H,3-5,10-17H2,1-2H3,(H2,23,24,25).
What are the key properties of 2-methyl-1-[[4-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]-3-(1-propylpiperidin-4-yl)guanidine?
2-methyl-1-[[4-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]-3-(1-propylpiperidin-4-yl)guanidine has a molecular weight of 385.56 g/mol, XLogP of 2.35, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[[4-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]-3-(1-propylpiperidin-4-yl)guanidine is sourced from PubChem (CID 111017051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).