4-(2,3-dimethylphenyl)-N'-methyl-N-[(1-propan-2-ylpiperidin-3-yl)methyl]piperazine-1-carboximidamide

C23H39N5 — CID 111238595

IUPAC4-(2,3-dimethylphenyl)-N'-methyl-N-[(1-propan-2-ylpiperidin-3-yl)methyl]piperazine-1-carboximidamide
SMILESC/N=C(\NCC1CCCN(C(C)C)C1)N1CCN(c2cccc(C)c2C)CC1
InChIInChI=1S/C23H39N5/c1-18(2)28-11-7-9-21(17-28)16-25-23(24-5)27-14-12-26(13-15-27)22-10-6-8-19(3)20(22)4/h6,8,10,18,21H,7,9,11-17H2,1-5H3,(H,24,25)
InChIKeyBEGHTRFJERPYQK-UHFFFAOYSA-N
MW385.60 g/mol
LogP3.12
Rot. Bonds4

About 4-(2,3-dimethylphenyl)-N'-methyl-N-[(1-propan-2-ylpiperidin-3-yl)methyl]piperazine-1-carboximidamide

4-(2,3-dimethylphenyl)-N'-methyl-N-[(1-propan-2-ylpiperidin-3-yl)methyl]piperazine-1-carboximidamide (PubChem CID 111238595) has the molecular formula C23H39N5 and a molecular weight of 385.60 g/mol. Its IUPAC name is 4-(2,3-dimethylphenyl)-N'-methyl-N-[(1-propan-2-ylpiperidin-3-yl)methyl]piperazine-1-carboximidamide.

Molecular Properties

Compound Name4-(2,3-dimethylphenyl)-N'-methyl-N-[(1-propan-2-ylpiperidin-3-yl)methyl]piperazine-1-carboximidamide
PubChem CID111238595
Molecular FormulaC23H39N5
Molecular Weight385.60 g/mol
Exact Mass385.32
IUPAC Name4-(2,3-dimethylphenyl)-N'-methyl-N-[(1-propan-2-ylpiperidin-3-yl)methyl]piperazine-1-carboximidamide
SMILESC/N=C(\NCC1CCCN(C(C)C)C1)N1CCN(c2cccc(C)c2C)CC1
InChIInChI=1S/C23H39N5/c1-18(2)28-11-7-9-21(17-28)16-25-23(24-5)27-14-12-26(13-15-27)22-10-6-8-19(3)20(22)4/h6,8,10,18,21H,7,9,11-17H2,1-5H3,(H,24,25)
InChIKeyBEGHTRFJERPYQK-UHFFFAOYSA-N
XLogP3.12
TPSA34.11 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.60
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

4-(2,3-dimethylphenyl)-N-[(1,1-dioxothiolan-3-yl)methyl]-N'-methylpiperazine-1-carboximidamide;hydroiodide
CID 111238576
ethyl 4-[N'-methyl-N-[(1-propan-2-ylpiperidin-3-yl)methyl]carbamimidoyl]piperazine-1-carboxylate
CID 111163683
N'-methyl-3-phenyl-N-[(1-propan-2-ylpiperidin-3-yl)methyl]pyrrolidine-1-carboximidamide;hydroiodide
CID 111722758
N',3-dimethyl-N-[(1-propan-2-ylpiperidin-3-yl)methyl]piperidine-1-carboximidamide
CID 111144878
N',3,5-trimethyl-N-[(1-propan-2-ylpiperidin-3-yl)methyl]piperidine-1-carboximidamide;hydroiodide
CID 111153844
N-(cyclopentylmethyl)-4-(2,3-dimethylphenyl)piperazine-1-carboxamide
CID 108902650
N-(cyclopropylmethyl)-4-(2,3-dimethylphenyl)piperazine-1-carboxamide
CID 25349553
2-ethyl-N'-methyl-N-[(1-propan-2-ylpiperidin-3-yl)methyl]thiomorpholine-4-carboximidamide
CID 109486184
4-(2,3-dimethylphenyl)-N-[3-(4-ethylpiperazin-1-yl)-2-methylpropyl]-N'-methylpiperazine-1-carboximidamide
CID 111238333
4-(2,3-dimethylphenyl)-N-ethyl-N'-[(1-methylpyrrolidin-3-yl)methyl]piperazine-1-carboximidamide;hydroiodide
CID 111238422
N-[(1-cyclopropylpyrrolidin-3-yl)methyl]-4-(2,3-dimethylphenyl)piperazine-1-carboxamide
CID 122564074
2-methyl-1-(1-phenylpyrrolidin-3-yl)-3-[(1-propan-2-ylpiperidin-3-yl)methyl]guanidine
CID 111910757

Frequently Asked Questions

What is the IUPAC name of 4-(2,3-dimethylphenyl)-N'-methyl-N-[(1-propan-2-ylpiperidin-3-yl)methyl]piperazine-1-carboximidamide?
The IUPAC name of 4-(2,3-dimethylphenyl)-N'-methyl-N-[(1-propan-2-ylpiperidin-3-yl)methyl]piperazine-1-carboximidamide (CID 111238595) is 4-(2,3-dimethylphenyl)-N'-methyl-N-[(1-propan-2-ylpiperidin-3-yl)methyl]piperazine-1-carboximidamide.
What is the SMILES notation for 4-(2,3-dimethylphenyl)-N'-methyl-N-[(1-propan-2-ylpiperidin-3-yl)methyl]piperazine-1-carboximidamide?
The canonical SMILES for 4-(2,3-dimethylphenyl)-N'-methyl-N-[(1-propan-2-ylpiperidin-3-yl)methyl]piperazine-1-carboximidamide is C/N=C(\NCC1CCCN(C(C)C)C1)N1CCN(c2cccc(C)c2C)CC1.
What is the InChIKey of 4-(2,3-dimethylphenyl)-N'-methyl-N-[(1-propan-2-ylpiperidin-3-yl)methyl]piperazine-1-carboximidamide?
The InChIKey is BEGHTRFJERPYQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H39N5/c1-18(2)28-11-7-9-21(17-28)16-25-23(24-5)27-14-12-26(13-15-27)22-10-6-8-19(3)20(22)4/h6,8,10,18,21H,7,9,11-17H2,1-5H3,(H,24,25).
What are the key properties of 4-(2,3-dimethylphenyl)-N'-methyl-N-[(1-propan-2-ylpiperidin-3-yl)methyl]piperazine-1-carboximidamide?
4-(2,3-dimethylphenyl)-N'-methyl-N-[(1-propan-2-ylpiperidin-3-yl)methyl]piperazine-1-carboximidamide has a molecular weight of 385.60 g/mol, XLogP of 3.12, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,3-dimethylphenyl)-N'-methyl-N-[(1-propan-2-ylpiperidin-3-yl)methyl]piperazine-1-carboximidamide is sourced from PubChem (CID 111238595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).