N'-methyl-N-[4-(N-methylanilino)butyl]-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide

C21H32N6 — CID 111742735

IUPACN'-methyl-N-[4-(N-methylanilino)butyl]-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide
SMILESC/N=C(\NCCCCN(C)c1ccccc1)N1CCC(c2cnn(C)c2)C1
InChIInChI=1S/C21H32N6/c1-22-21(27-14-11-18(17-27)19-15-24-26(3)16-19)23-12-7-8-13-25(2)20-9-5-4-6-10-20/h4-6,9-10,15-16,18H,7-8,11-14,17H2,1-3H3,(H,22,23)
InChIKeyZSAPYJKZHFPEMO-UHFFFAOYSA-N
MW368.53 g/mol
LogP2.70
Rot. Bonds7

About N'-methyl-N-[4-(N-methylanilino)butyl]-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide

N'-methyl-N-[4-(N-methylanilino)butyl]-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide (PubChem CID 111742735) has the molecular formula C21H32N6 and a molecular weight of 368.53 g/mol. Its IUPAC name is N'-methyl-N-[4-(N-methylanilino)butyl]-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide.

Molecular Properties

Compound NameN'-methyl-N-[4-(N-methylanilino)butyl]-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide
PubChem CID111742735
Molecular FormulaC21H32N6
Molecular Weight368.53 g/mol
Exact Mass368.27
IUPAC NameN'-methyl-N-[4-(N-methylanilino)butyl]-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide
SMILESC/N=C(\NCCCCN(C)c1ccccc1)N1CCC(c2cnn(C)c2)C1
InChIInChI=1S/C21H32N6/c1-22-21(27-14-11-18(17-27)19-15-24-26(3)16-19)23-12-7-8-13-25(2)20-9-5-4-6-10-20/h4-6,9-10,15-16,18H,7-8,11-14,17H2,1-3H3,(H,22,23)
InChIKeyZSAPYJKZHFPEMO-UHFFFAOYSA-N
XLogP2.70
TPSA48.69 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.53
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-[3-(dimethylamino)propyl]-N'-methyl-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide;hydroiodide
CID 111743032
N'-methyl-3-(1-methylpyrazol-4-yl)-N-(3-phenylpropyl)pyrrolidine-1-carboximidamide;hydroiodide
CID 111743374
N,N-dimethyl-2-[[[3-(N-methylanilino)propylamino]-[3-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]methylidene]amino]acetamide;hydroiodide
CID 111742924
N'-methyl-3-(1-methylpyrazol-4-yl)-N-pentylpyrrolidine-1-carboximidamide
CID 111743381
N-ethyl-N'-[3-(N-methylanilino)propyl]-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide;hydroiodide
CID 111741654
N'-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-N-[3-(N-methylanilino)propyl]-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide
CID 111742163
N'-methyl-3-(1-methylpyrazol-4-yl)-N-nonylpyrrolidine-1-carboximidamide;hydroiodide
CID 111742988
N-hexyl-N'-methyl-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide;hydroiodide
CID 111740555
N-[2-(dimethylamino)-2-phenylethyl]-N'-methyl-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide
CID 111742267
N'-methyl-N-[3-(4-methyl-2-phenylpiperazin-1-yl)propyl]-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide
CID 111742705
N-[4-(4-benzylpiperazin-1-yl)butyl]-N'-methyl-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide;hydroiodide
CID 111743356
N-[2-(4-benzylpiperazin-1-yl)ethyl]-N'-methyl-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide
CID 111741443

Frequently Asked Questions

What is the IUPAC name of N'-methyl-N-[4-(N-methylanilino)butyl]-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide?
The IUPAC name of N'-methyl-N-[4-(N-methylanilino)butyl]-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide (CID 111742735) is N'-methyl-N-[4-(N-methylanilino)butyl]-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide.
What is the SMILES notation for N'-methyl-N-[4-(N-methylanilino)butyl]-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide?
The canonical SMILES for N'-methyl-N-[4-(N-methylanilino)butyl]-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide is C/N=C(\NCCCCN(C)c1ccccc1)N1CCC(c2cnn(C)c2)C1.
What is the InChIKey of N'-methyl-N-[4-(N-methylanilino)butyl]-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide?
The InChIKey is ZSAPYJKZHFPEMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32N6/c1-22-21(27-14-11-18(17-27)19-15-24-26(3)16-19)23-12-7-8-13-25(2)20-9-5-4-6-10-20/h4-6,9-10,15-16,18H,7-8,11-14,17H2,1-3H3,(H,22,23).
What are the key properties of N'-methyl-N-[4-(N-methylanilino)butyl]-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide?
N'-methyl-N-[4-(N-methylanilino)butyl]-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide has a molecular weight of 368.53 g/mol, XLogP of 2.70, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-methyl-N-[4-(N-methylanilino)butyl]-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide is sourced from PubChem (CID 111742735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).