N'-methyl-3-phenyl-N-[4-(pyridin-2-ylamino)butyl]pyrrolidine-1-carboximidamide

C21H29N5 — CID 111724285

IUPACN'-methyl-3-phenyl-N-[4-(pyridin-2-ylamino)butyl]pyrrolidine-1-carboximidamide
SMILESC/N=C(\NCCCCNc1ccccn1)N1CCC(c2ccccc2)C1
InChIInChI=1S/C21H29N5/c1-22-21(25-15-8-7-14-24-20-11-5-6-13-23-20)26-16-12-19(17-26)18-9-3-2-4-10-18/h2-6,9-11,13,19H,7-8,12,14-17H2,1H3,(H,22,25)(H,23,24)
InChIKeySOYVSAUIYCTEFR-UHFFFAOYSA-N
MW351.50 g/mol
LogP3.34
Rot. Bonds7

About N'-methyl-3-phenyl-N-[4-(pyridin-2-ylamino)butyl]pyrrolidine-1-carboximidamide

N'-methyl-3-phenyl-N-[4-(pyridin-2-ylamino)butyl]pyrrolidine-1-carboximidamide (PubChem CID 111724285) has the molecular formula C21H29N5 and a molecular weight of 351.50 g/mol. Its IUPAC name is N'-methyl-3-phenyl-N-[4-(pyridin-2-ylamino)butyl]pyrrolidine-1-carboximidamide.

Molecular Properties

Compound NameN'-methyl-3-phenyl-N-[4-(pyridin-2-ylamino)butyl]pyrrolidine-1-carboximidamide
PubChem CID111724285
Molecular FormulaC21H29N5
Molecular Weight351.50 g/mol
Exact Mass351.24
IUPAC NameN'-methyl-3-phenyl-N-[4-(pyridin-2-ylamino)butyl]pyrrolidine-1-carboximidamide
SMILESC/N=C(\NCCCCNc1ccccn1)N1CCC(c2ccccc2)C1
InChIInChI=1S/C21H29N5/c1-22-21(25-15-8-7-14-24-20-11-5-6-13-23-20)26-16-12-19(17-26)18-9-3-2-4-10-18/h2-6,9-11,13,19H,7-8,12,14-17H2,1H3,(H,22,25)(H,23,24)
InChIKeySOYVSAUIYCTEFR-UHFFFAOYSA-N
XLogP3.34
TPSA52.55 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.50
LogP ≤ 53.34
H-Bond Donors ≤ 52
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

3-(4-methoxyphenyl)-N'-methyl-N-[4-(pyridin-2-ylamino)butyl]pyrrolidine-1-carboximidamide;hydroiodide
CID 111732216
3-benzyl-N'-methyl-N-[4-(pyridin-2-ylamino)butyl]pyrrolidine-1-carboximidamide;hydroiodide
CID 111725610
N',4-dimethyl-N-[4-(pyridin-2-ylamino)butyl]piperidine-1-carboximidamide;hydroiodide
CID 111209976
N'-methyl-3-phenyl-N-(2-pyridin-2-ylethyl)pyrrolidine-1-carboximidamide;hydroiodide
CID 111723138
N'-methyl-3-phenyl-N-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]pyrrolidine-1-carboximidamide
CID 111723831
N-[4-(diethylamino)butyl]-N'-methyl-3-phenylpyrrolidine-1-carboximidamide
CID 111723251
N'-methyl-3-phenyl-N-(4-pyrrolidin-1-ylbutyl)pyrrolidine-1-carboximidamide;hydroiodide
CID 111723512
N'-methyl-3-phenyl-N-(3-phenylpropyl)pyrrolidine-1-carboximidamide;hydroiodide
CID 111724300
4-benzyl-N'-methyl-N-[4-(pyridin-2-ylamino)butyl]piperazine-1-carboximidamide
CID 110960223
N-(3-ethoxypropyl)-N'-methyl-3-phenylpyrrolidine-1-carboximidamide;hydroiodide
CID 111723410
N'-methyl-N-[4-[methyl(propan-2-yl)amino]butyl]-3-phenylpyrrolidine-1-carboximidamide;hydroiodide
CID 111723828
N-ethyl-N'-methyl-3-phenylpyrrolidine-1-carboximidamide
CID 111722745

Frequently Asked Questions

What is the IUPAC name of N'-methyl-3-phenyl-N-[4-(pyridin-2-ylamino)butyl]pyrrolidine-1-carboximidamide?
The IUPAC name of N'-methyl-3-phenyl-N-[4-(pyridin-2-ylamino)butyl]pyrrolidine-1-carboximidamide (CID 111724285) is N'-methyl-3-phenyl-N-[4-(pyridin-2-ylamino)butyl]pyrrolidine-1-carboximidamide.
What is the SMILES notation for N'-methyl-3-phenyl-N-[4-(pyridin-2-ylamino)butyl]pyrrolidine-1-carboximidamide?
The canonical SMILES for N'-methyl-3-phenyl-N-[4-(pyridin-2-ylamino)butyl]pyrrolidine-1-carboximidamide is C/N=C(\NCCCCNc1ccccn1)N1CCC(c2ccccc2)C1.
What is the InChIKey of N'-methyl-3-phenyl-N-[4-(pyridin-2-ylamino)butyl]pyrrolidine-1-carboximidamide?
The InChIKey is SOYVSAUIYCTEFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N5/c1-22-21(25-15-8-7-14-24-20-11-5-6-13-23-20)26-16-12-19(17-26)18-9-3-2-4-10-18/h2-6,9-11,13,19H,7-8,12,14-17H2,1H3,(H,22,25)(H,23,24).
What are the key properties of N'-methyl-3-phenyl-N-[4-(pyridin-2-ylamino)butyl]pyrrolidine-1-carboximidamide?
N'-methyl-3-phenyl-N-[4-(pyridin-2-ylamino)butyl]pyrrolidine-1-carboximidamide has a molecular weight of 351.50 g/mol, XLogP of 3.34, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N'-methyl-3-phenyl-N-[4-(pyridin-2-ylamino)butyl]pyrrolidine-1-carboximidamide is sourced from PubChem (CID 111724285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).