N'-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-4-hydroxy-N-[3-(N-methylanilino)propyl]piperidine-1-carboximidamide

C21H33N7O — CID 111321648

IUPACN'-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-4-hydroxy-N-[3-(N-methylanilino)propyl]piperidine-1-carboximidamide
SMILESCc1nnc(C/N=C(\NCCCN(C)c2ccccc2)N2CCC(O)CC2)n1C
InChIInChI=1S/C21H33N7O/c1-17-24-25-20(27(17)3)16-23-21(28-14-10-19(29)11-15-28)22-12-7-13-26(2)18-8-5-4-6-9-18/h4-6,8-9,19,29H,7,10-16H2,1-3H3,(H,22,23)
InChIKeyHUMDOQNKDALOFU-UHFFFAOYSA-N
MW399.54 g/mol
LogP1.55
Rot. Bonds7

About N'-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-4-hydroxy-N-[3-(N-methylanilino)propyl]piperidine-1-carboximidamide

N'-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-4-hydroxy-N-[3-(N-methylanilino)propyl]piperidine-1-carboximidamide (PubChem CID 111321648) has the molecular formula C21H33N7O and a molecular weight of 399.54 g/mol. Its IUPAC name is N'-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-4-hydroxy-N-[3-(N-methylanilino)propyl]piperidine-1-carboximidamide.

Molecular Properties

Compound NameN'-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-4-hydroxy-N-[3-(N-methylanilino)propyl]piperidine-1-carboximidamide
PubChem CID111321648
Molecular FormulaC21H33N7O
Molecular Weight399.54 g/mol
Exact Mass399.27
IUPAC NameN'-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-4-hydroxy-N-[3-(N-methylanilino)propyl]piperidine-1-carboximidamide
SMILESCc1nnc(C/N=C(\NCCCN(C)c2ccccc2)N2CCC(O)CC2)n1C
InChIInChI=1S/C21H33N7O/c1-17-24-25-20(27(17)3)16-23-21(28-14-10-19(29)11-15-28)22-12-7-13-26(2)18-8-5-4-6-9-18/h4-6,8-9,19,29H,7,10-16H2,1-3H3,(H,22,23)
InChIKeyHUMDOQNKDALOFU-UHFFFAOYSA-N
XLogP1.55
TPSA81.81 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.54
LogP ≤ 51.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

methyl 1-[N'-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-N-[3-(N-methylanilino)propyl]carbamimidoyl]piperidine-4-carboxylate;hydroiodide
CID 111255096
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
1-[3-(cyclopropylmethoxy)propyl]-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-[3-(N-methylanilino)propyl]guanidine
CID 111390865
2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-(2-methoxyethyl)-3-[3-(N-methylanilino)propyl]guanidine
CID 110940696
2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-[3-(N-methylanilino)propyl]-3-(2-phenylethyl)guanidine;hydroiodide
CID 111135232
2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-[3-(N-methylanilino)propyl]-3-(2-pyridin-2-ylethyl)guanidine
CID 111194468
N-butyl-N'-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-4-phenylpiperazine-1-carboximidamide;hydroiodide
CID 110961234
2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-methyl-3-[3-(N-methylanilino)propyl]-1-(thiophen-3-ylmethyl)guanidine
CID 111375854
2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-[2-(2-methoxyphenyl)ethyl]-3-[3-(N-methylanilino)propyl]guanidine;hydroiodide
CID 111338972
N-butyl-N'-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-(phenylsulfanylmethyl)pyrrolidine-1-carboximidamide;hydroiodide
CID 111749089
N'-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-4-methyl-N-(3-morpholin-4-ylpropyl)piperidine-1-carboximidamide;hydroiodide
CID 111210976
N-butyl-N'-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-4-(3-methylphenyl)piperazine-1-carboximidamide
CID 111421335

Frequently Asked Questions

What is the IUPAC name of N'-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-4-hydroxy-N-[3-(N-methylanilino)propyl]piperidine-1-carboximidamide?
The IUPAC name of N'-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-4-hydroxy-N-[3-(N-methylanilino)propyl]piperidine-1-carboximidamide (CID 111321648) is N'-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-4-hydroxy-N-[3-(N-methylanilino)propyl]piperidine-1-carboximidamide.
What is the SMILES notation for N'-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-4-hydroxy-N-[3-(N-methylanilino)propyl]piperidine-1-carboximidamide?
The canonical SMILES for N'-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-4-hydroxy-N-[3-(N-methylanilino)propyl]piperidine-1-carboximidamide is Cc1nnc(C/N=C(\NCCCN(C)c2ccccc2)N2CCC(O)CC2)n1C.
What is the InChIKey of N'-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-4-hydroxy-N-[3-(N-methylanilino)propyl]piperidine-1-carboximidamide?
The InChIKey is HUMDOQNKDALOFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H33N7O/c1-17-24-25-20(27(17)3)16-23-21(28-14-10-19(29)11-15-28)22-12-7-13-26(2)18-8-5-4-6-9-18/h4-6,8-9,19,29H,7,10-16H2,1-3H3,(H,22,23).
What are the key properties of N'-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-4-hydroxy-N-[3-(N-methylanilino)propyl]piperidine-1-carboximidamide?
N'-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-4-hydroxy-N-[3-(N-methylanilino)propyl]piperidine-1-carboximidamide has a molecular weight of 399.54 g/mol, XLogP of 1.55, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-4-hydroxy-N-[3-(N-methylanilino)propyl]piperidine-1-carboximidamide is sourced from PubChem (CID 111321648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).