1,2-dimethyl-3-[[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]-1-[(4-piperidin-1-ylphenyl)methyl]guanidine;hydroiodide

C27H38IN5O — CID 111414525

IUPAC1,2-dimethyl-3-[[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]-1-[(4-piperidin-1-ylphenyl)methyl]guanidine;hydroiodide
SMILESC/N=C(\NCc1cccc(CN2CCCC2=O)c1)N(C)Cc1ccc(N2CCCCC2)cc1.I
InChIInChI=1S/C27H37N5O.HI/c1-28-27(29-19-23-8-6-9-24(18-23)21-32-17-7-10-26(32)33)30(2)20-22-11-13-25(14-12-22)31-15-4-3-5-16-31;/h6,8-9,11-14,18H,3-5,7,10,15-17,19-21H2,1-2H3,(H,28,29);1H
InChIKeyNOGYEKWKDAWTIN-UHFFFAOYSA-N
MW575.54 g/mol
LogP4.62
Rot. Bonds7

About 1,2-dimethyl-3-[[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]-1-[(4-piperidin-1-ylphenyl)methyl]guanidine;hydroiodide

1,2-dimethyl-3-[[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]-1-[(4-piperidin-1-ylphenyl)methyl]guanidine;hydroiodide (PubChem CID 111414525) has the molecular formula C27H38IN5O and a molecular weight of 575.54 g/mol. Its IUPAC name is 1,2-dimethyl-3-[[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]-1-[(4-piperidin-1-ylphenyl)methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1,2-dimethyl-3-[[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]-1-[(4-piperidin-1-ylphenyl)methyl]guanidine;hydroiodide
PubChem CID111414525
Molecular FormulaC27H38IN5O
Molecular Weight575.54 g/mol
Exact Mass575.21
IUPAC Name1,2-dimethyl-3-[[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]-1-[(4-piperidin-1-ylphenyl)methyl]guanidine;hydroiodide
SMILESC/N=C(\NCc1cccc(CN2CCCC2=O)c1)N(C)Cc1ccc(N2CCCCC2)cc1.I
InChIInChI=1S/C27H37N5O.HI/c1-28-27(29-19-23-8-6-9-24(18-23)21-32-17-7-10-26(32)33)30(2)20-22-11-13-25(14-12-22)31-15-4-3-5-16-31;/h6,8-9,11-14,18H,3-5,7,10,15-17,19-21H2,1-2H3,(H,28,29);1H
InChIKeyNOGYEKWKDAWTIN-UHFFFAOYSA-N
XLogP4.62
TPSA51.18 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500575.54
LogP ≤ 54.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

1,2-dimethyl-1-[(4-methylphenyl)methyl]-3-[[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]guanidine
CID 111289203
1-[(3-fluorophenyl)methyl]-1,2-dimethyl-3-[[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]guanidine
CID 111285443
1-[(2-chlorophenyl)methyl]-1,2-dimethyl-3-[[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide
CID 111294598
1-[(3-chlorophenyl)methyl]-1,2-dimethyl-3-[[4-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide
CID 111305930
1-benzyl-1,2-dimethyl-3-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine
CID 110951460
1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-1,2-dimethyl-3-[[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]guanidine
CID 109455458
2-methyl-1-[[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]-3-propan-2-ylguanidine;hydroiodide
CID 111126304
3-ethyl-1-[(4-methoxyphenyl)methyl]-1-methyl-2-[[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide
CID 111272048
1-[(4-ethoxyphenyl)methyl]-3-ethyl-1-methyl-2-[[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide
CID 111275092
1-[(3-chlorophenyl)methyl]-2-methyl-3-[[4-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide
CID 111176415
1-[2-(azepan-1-yl)-3-methylbutyl]-2-methyl-3-[[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide
CID 111937038
4-(2-chlorophenyl)-N'-methyl-N-[[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]piperazine-1-carboximidamide;hydroiodide
CID 111177693

Frequently Asked Questions

What is the IUPAC name of 1,2-dimethyl-3-[[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]-1-[(4-piperidin-1-ylphenyl)methyl]guanidine;hydroiodide?
The IUPAC name of 1,2-dimethyl-3-[[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]-1-[(4-piperidin-1-ylphenyl)methyl]guanidine;hydroiodide (CID 111414525) is 1,2-dimethyl-3-[[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]-1-[(4-piperidin-1-ylphenyl)methyl]guanidine;hydroiodide.
What is the SMILES notation for 1,2-dimethyl-3-[[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]-1-[(4-piperidin-1-ylphenyl)methyl]guanidine;hydroiodide?
The canonical SMILES for 1,2-dimethyl-3-[[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]-1-[(4-piperidin-1-ylphenyl)methyl]guanidine;hydroiodide is C/N=C(\NCc1cccc(CN2CCCC2=O)c1)N(C)Cc1ccc(N2CCCCC2)cc1.I.
What is the InChIKey of 1,2-dimethyl-3-[[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]-1-[(4-piperidin-1-ylphenyl)methyl]guanidine;hydroiodide?
The InChIKey is NOGYEKWKDAWTIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H37N5O.HI/c1-28-27(29-19-23-8-6-9-24(18-23)21-32-17-7-10-26(32)33)30(2)20-22-11-13-25(14-12-22)31-15-4-3-5-16-31;/h6,8-9,11-14,18H,3-5,7,10,15-17,19-21H2,1-2H3,(H,28,29);1H.
What are the key properties of 1,2-dimethyl-3-[[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]-1-[(4-piperidin-1-ylphenyl)methyl]guanidine;hydroiodide?
1,2-dimethyl-3-[[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]-1-[(4-piperidin-1-ylphenyl)methyl]guanidine;hydroiodide has a molecular weight of 575.54 g/mol, XLogP of 4.62, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-dimethyl-3-[[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]-1-[(4-piperidin-1-ylphenyl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111414525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).