4-(2-aminoethyl)-N-[(2,3-dimethylphenoxy)methyl]piperazine-1-carboxamide

C16H26N4O2 — CID 108878343

IUPAC4-(2-aminoethyl)-N-[(2,3-dimethylphenoxy)methyl]piperazine-1-carboxamide
SMILESCc1cccc(OCNC(=O)N2CCN(CCN)CC2)c1C
InChIInChI=1S/C16H26N4O2/c1-13-4-3-5-15(14(13)2)22-12-18-16(21)20-10-8-19(7-6-17)9-11-20/h3-5H,6-12,17H2,1-2H3,(H,18,21)
InChIKeyVMQVKBVYJJFXJG-UHFFFAOYSA-N
MW306.41 g/mol
LogP0.93
Rot. Bonds5

About 4-(2-aminoethyl)-N-[(2,3-dimethylphenoxy)methyl]piperazine-1-carboxamide

4-(2-aminoethyl)-N-[(2,3-dimethylphenoxy)methyl]piperazine-1-carboxamide (PubChem CID 108878343) has the molecular formula C16H26N4O2 and a molecular weight of 306.41 g/mol. Its IUPAC name is 4-(2-aminoethyl)-N-[(2,3-dimethylphenoxy)methyl]piperazine-1-carboxamide.

Molecular Properties

Compound Name4-(2-aminoethyl)-N-[(2,3-dimethylphenoxy)methyl]piperazine-1-carboxamide
PubChem CID108878343
Molecular FormulaC16H26N4O2
Molecular Weight306.41 g/mol
Exact Mass306.21
IUPAC Name4-(2-aminoethyl)-N-[(2,3-dimethylphenoxy)methyl]piperazine-1-carboxamide
SMILESCc1cccc(OCNC(=O)N2CCN(CCN)CC2)c1C
InChIInChI=1S/C16H26N4O2/c1-13-4-3-5-15(14(13)2)22-12-18-16(21)20-10-8-19(7-6-17)9-11-20/h3-5H,6-12,17H2,1-2H3,(H,18,21)
InChIKeyVMQVKBVYJJFXJG-UHFFFAOYSA-N
XLogP0.93
TPSA70.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.41
LogP ≤ 50.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

N-[(2,3-dimethylphenoxy)methyl]-4-pyrimidin-2-ylpiperazine-1-carboxamide
CID 108878483
4-(2-aminoethyl)-N-[(3,4-dimethylphenoxy)methyl]piperazine-1-carboxamide
CID 108879089
N-[(2,3-dimethylphenoxy)methyl]-3-methylpiperidine-1-carboxamide
CID 108878383
N-[(2,3-dimethylphenoxy)methyl]-2,6-dimethylmorpholine-4-carboxamide
CID 108878254
4-(2,3-dimethylphenyl)-N-[(2-ethylphenoxy)methyl]piperazine-1-carboxamide;hydrochloride
CID 108893447
ethyl 4-[(2-methoxyphenoxy)methylcarbamoyl]piperazine-1-carboxylate
CID 108892364
N-[(2,3-dimethylphenoxy)methyl]-2-methylpiperidine-1-carboxamide
CID 108878386
2-[4-[2-(2,3-dimethylphenoxy)acetyl]piperazin-1-yl]acetamide
CID 37387185
N-[(2,4-dimethylphenoxy)methyl]-4-ethylpiperazine-1-carboxamide
CID 108870773
N-benzyl-4-[2-(2-methylphenoxy)ethyl]piperazine-1-carboxamide
CID 110638269
N-[(3,4-dimethylphenoxy)methyl]-4-(2-hydroxyethyl)piperazine-1-carboxamide
CID 108879128
2-(2,3-dimethylphenoxy)-1-[4-(2-pyridin-2-ylethyl)piperazin-1-yl]ethanone
CID 17013544

Frequently Asked Questions

What is the IUPAC name of 4-(2-aminoethyl)-N-[(2,3-dimethylphenoxy)methyl]piperazine-1-carboxamide?
The IUPAC name of 4-(2-aminoethyl)-N-[(2,3-dimethylphenoxy)methyl]piperazine-1-carboxamide (CID 108878343) is 4-(2-aminoethyl)-N-[(2,3-dimethylphenoxy)methyl]piperazine-1-carboxamide.
What is the SMILES notation for 4-(2-aminoethyl)-N-[(2,3-dimethylphenoxy)methyl]piperazine-1-carboxamide?
The canonical SMILES for 4-(2-aminoethyl)-N-[(2,3-dimethylphenoxy)methyl]piperazine-1-carboxamide is Cc1cccc(OCNC(=O)N2CCN(CCN)CC2)c1C.
What is the InChIKey of 4-(2-aminoethyl)-N-[(2,3-dimethylphenoxy)methyl]piperazine-1-carboxamide?
The InChIKey is VMQVKBVYJJFXJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26N4O2/c1-13-4-3-5-15(14(13)2)22-12-18-16(21)20-10-8-19(7-6-17)9-11-20/h3-5H,6-12,17H2,1-2H3,(H,18,21).
What are the key properties of 4-(2-aminoethyl)-N-[(2,3-dimethylphenoxy)methyl]piperazine-1-carboxamide?
4-(2-aminoethyl)-N-[(2,3-dimethylphenoxy)methyl]piperazine-1-carboxamide has a molecular weight of 306.41 g/mol, XLogP of 0.93, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-aminoethyl)-N-[(2,3-dimethylphenoxy)methyl]piperazine-1-carboxamide is sourced from PubChem (CID 108878343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).