N'-methyl-N-[3-(4-methyl-1,4-diazepan-1-yl)propyl]-3-phenylpyrrolidine-1-carboximidamide

C21H35N5 — CID 111724117

IUPACN'-methyl-N-[3-(4-methyl-1,4-diazepan-1-yl)propyl]-3-phenylpyrrolidine-1-carboximidamide
SMILESC/N=C(\NCCCN1CCCN(C)CC1)N1CCC(c2ccccc2)C1
InChIInChI=1S/C21H35N5/c1-22-21(23-11-6-13-25-14-7-12-24(2)16-17-25)26-15-10-20(18-26)19-8-4-3-5-9-19/h3-5,8-9,20H,6-7,10-18H2,1-2H3,(H,22,23)
InChIKeyXBXLYSJKEPZBMJ-UHFFFAOYSA-N
MW357.55 g/mol
LogP2.08
Rot. Bonds5

About N'-methyl-N-[3-(4-methyl-1,4-diazepan-1-yl)propyl]-3-phenylpyrrolidine-1-carboximidamide

N'-methyl-N-[3-(4-methyl-1,4-diazepan-1-yl)propyl]-3-phenylpyrrolidine-1-carboximidamide (PubChem CID 111724117) has the molecular formula C21H35N5 and a molecular weight of 357.55 g/mol. Its IUPAC name is N'-methyl-N-[3-(4-methyl-1,4-diazepan-1-yl)propyl]-3-phenylpyrrolidine-1-carboximidamide.

Molecular Properties

Compound NameN'-methyl-N-[3-(4-methyl-1,4-diazepan-1-yl)propyl]-3-phenylpyrrolidine-1-carboximidamide
PubChem CID111724117
Molecular FormulaC21H35N5
Molecular Weight357.55 g/mol
Exact Mass357.29
IUPAC NameN'-methyl-N-[3-(4-methyl-1,4-diazepan-1-yl)propyl]-3-phenylpyrrolidine-1-carboximidamide
SMILESC/N=C(\NCCCN1CCCN(C)CC1)N1CCC(c2ccccc2)C1
InChIInChI=1S/C21H35N5/c1-22-21(23-11-6-13-25-14-7-12-24(2)16-17-25)26-15-10-20(18-26)19-8-4-3-5-9-19/h3-5,8-9,20H,6-7,10-18H2,1-2H3,(H,22,23)
InChIKeyXBXLYSJKEPZBMJ-UHFFFAOYSA-N
XLogP2.08
TPSA34.11 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.55
LogP ≤ 52.08
H-Bond Donors ≤ 51
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'}

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Related Compounds

N'-methyl-3-phenyl-N-(4-pyrrolidin-1-ylbutyl)pyrrolidine-1-carboximidamide;hydroiodide
CID 111723512
N'-methyl-3-phenyl-N-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]pyrrolidine-1-carboximidamide
CID 111723831
N'-methyl-N-[2-(4-methylpiperidin-1-yl)ethyl]-3-phenylpyrrolidine-1-carboximidamide;hydroiodide
CID 111723520
4-benzyl-N'-methyl-N-[3-(4-methyl-1,4-diazepan-1-yl)propyl]piperazine-1-carboximidamide
CID 110959943
N'-methyl-3-phenyl-N-(3-phenylpropyl)pyrrolidine-1-carboximidamide;hydroiodide
CID 111724300
N'-methyl-N-[2-methyl-3-(4-methylpiperazin-1-yl)propyl]-3-phenylpyrrolidine-1-carboximidamide
CID 111722685
N'-methyl-N-[3-(4-methyl-1,4-diazepan-1-yl)propyl]-2-(2-methylphenyl)morpholine-4-carboximidamide
CID 109480279
N'-methyl-N-[3-(4-methyl-1,4-diazepan-1-yl)propyl]-3,4-dihydro-1H-isoquinoline-2-carboximidamide
CID 110946940
N-[4-(diethylamino)butyl]-N'-methyl-3-phenylpyrrolidine-1-carboximidamide
CID 111723251
N-(3-ethoxypropyl)-N'-methyl-3-phenylpyrrolidine-1-carboximidamide;hydroiodide
CID 111723410
N-ethyl-N'-methyl-3-phenylpyrrolidine-1-carboximidamide
CID 111722745
N'-methyl-3-phenyl-N-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]pyrrolidine-1-carboximidamide;hydroiodide
CID 111722748

Frequently Asked Questions

What is the IUPAC name of N'-methyl-N-[3-(4-methyl-1,4-diazepan-1-yl)propyl]-3-phenylpyrrolidine-1-carboximidamide?
The IUPAC name of N'-methyl-N-[3-(4-methyl-1,4-diazepan-1-yl)propyl]-3-phenylpyrrolidine-1-carboximidamide (CID 111724117) is N'-methyl-N-[3-(4-methyl-1,4-diazepan-1-yl)propyl]-3-phenylpyrrolidine-1-carboximidamide.
What is the SMILES notation for N'-methyl-N-[3-(4-methyl-1,4-diazepan-1-yl)propyl]-3-phenylpyrrolidine-1-carboximidamide?
The canonical SMILES for N'-methyl-N-[3-(4-methyl-1,4-diazepan-1-yl)propyl]-3-phenylpyrrolidine-1-carboximidamide is C/N=C(\NCCCN1CCCN(C)CC1)N1CCC(c2ccccc2)C1.
What is the InChIKey of N'-methyl-N-[3-(4-methyl-1,4-diazepan-1-yl)propyl]-3-phenylpyrrolidine-1-carboximidamide?
The InChIKey is XBXLYSJKEPZBMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H35N5/c1-22-21(23-11-6-13-25-14-7-12-24(2)16-17-25)26-15-10-20(18-26)19-8-4-3-5-9-19/h3-5,8-9,20H,6-7,10-18H2,1-2H3,(H,22,23).
What are the key properties of N'-methyl-N-[3-(4-methyl-1,4-diazepan-1-yl)propyl]-3-phenylpyrrolidine-1-carboximidamide?
N'-methyl-N-[3-(4-methyl-1,4-diazepan-1-yl)propyl]-3-phenylpyrrolidine-1-carboximidamide has a molecular weight of 357.55 g/mol, XLogP of 2.08, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N'-methyl-N-[3-(4-methyl-1,4-diazepan-1-yl)propyl]-3-phenylpyrrolidine-1-carboximidamide is sourced from PubChem (CID 111724117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).