4-[[3-(3-cyanopropoxy)phenyl]methyl]-N,N-dimethylpiperazine-1-carboxamide

C18H26N4O2 — CID 75514793

IUPAC4-[[3-(3-cyanopropoxy)phenyl]methyl]-N,N-dimethylpiperazine-1-carboxamide
SMILESCN(C)C(=O)N1CCN(Cc2cccc(OCCCC#N)c2)CC1
InChIInChI=1S/C18H26N4O2/c1-20(2)18(23)22-11-9-21(10-12-22)15-16-6-5-7-17(14-16)24-13-4-3-8-19/h5-7,14H,3-4,9-13,15H2,1-2H3
InChIKeyAQLNAWGPCFPWAC-UHFFFAOYSA-N
MW330.43 g/mol
LogP2.17
Rot. Bonds6

About 4-[[3-(3-cyanopropoxy)phenyl]methyl]-N,N-dimethylpiperazine-1-carboxamide

4-[[3-(3-cyanopropoxy)phenyl]methyl]-N,N-dimethylpiperazine-1-carboxamide (PubChem CID 75514793) has the molecular formula C18H26N4O2 and a molecular weight of 330.43 g/mol. Its IUPAC name is 4-[[3-(3-cyanopropoxy)phenyl]methyl]-N,N-dimethylpiperazine-1-carboxamide.

Molecular Properties

Compound Name4-[[3-(3-cyanopropoxy)phenyl]methyl]-N,N-dimethylpiperazine-1-carboxamide
PubChem CID75514793
Molecular FormulaC18H26N4O2
Molecular Weight330.43 g/mol
Exact Mass330.21
IUPAC Name4-[[3-(3-cyanopropoxy)phenyl]methyl]-N,N-dimethylpiperazine-1-carboxamide
SMILESCN(C)C(=O)N1CCN(Cc2cccc(OCCCC#N)c2)CC1
InChIInChI=1S/C18H26N4O2/c1-20(2)18(23)22-11-9-21(10-12-22)15-16-6-5-7-17(14-16)24-13-4-3-8-19/h5-7,14H,3-4,9-13,15H2,1-2H3
InChIKeyAQLNAWGPCFPWAC-UHFFFAOYSA-N
XLogP2.17
TPSA59.81 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.43
LogP ≤ 52.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[4-[(3-pentoxyphenyl)methyl]piperazin-1-yl]propanenitrile
CID 54856254
4-[3-[[(7S)-7-methyl-1,1-dioxo-1,4-thiazepan-4-yl]methyl]phenoxy]butanenitrile
CID 99835245
4-[[3-[3-[(3aR,6aS)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]pyrrol-5-yl]-2-hydroxypropoxy]phenyl]methyl]-N,N-dimethylpiperazine-1-carboxamide
CID 175641745
3-[4-[[3-(2-ethoxyethoxy)phenyl]methyl]piperazin-1-yl]propanenitrile
CID 54856414
1-[[3-(3-cyanopropoxy)phenyl]methyl]piperidine-2-carboxylic acid
CID 122040326
1-[(3-butoxyphenyl)methyl]piperidine-4-carboxylic acid
CID 4544564
4-[(3-phenylmethoxyphenyl)methyl]piperazine-1-carboxylic acid
CID 68724845
1-[3-[3-(piperidin-1-ylmethyl)phenoxy]propyl]-3-propan-2-ylurea
CID 14514755
N-[3-[3-(pyrrolidin-1-ylmethyl)phenoxy]propyl]acetamide
CID 12952125
2-[methyl-[1-[[3-(3-phenylpropoxy)phenyl]methyl]piperidin-4-yl]amino]acetic acid
CID 122042847
1-[4-[(3-hexoxyphenyl)methyl]piperazin-1-yl]-2-pyridin-3-ylethanone
CID 58347595
N-[5-[3-(piperidin-1-ylmethyl)phenoxy]pentan-2-yloxy]acetamide
CID 20567118

Frequently Asked Questions

What is the IUPAC name of 4-[[3-(3-cyanopropoxy)phenyl]methyl]-N,N-dimethylpiperazine-1-carboxamide?
The IUPAC name of 4-[[3-(3-cyanopropoxy)phenyl]methyl]-N,N-dimethylpiperazine-1-carboxamide (CID 75514793) is 4-[[3-(3-cyanopropoxy)phenyl]methyl]-N,N-dimethylpiperazine-1-carboxamide.
What is the SMILES notation for 4-[[3-(3-cyanopropoxy)phenyl]methyl]-N,N-dimethylpiperazine-1-carboxamide?
The canonical SMILES for 4-[[3-(3-cyanopropoxy)phenyl]methyl]-N,N-dimethylpiperazine-1-carboxamide is CN(C)C(=O)N1CCN(Cc2cccc(OCCCC#N)c2)CC1.
What is the InChIKey of 4-[[3-(3-cyanopropoxy)phenyl]methyl]-N,N-dimethylpiperazine-1-carboxamide?
The InChIKey is AQLNAWGPCFPWAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N4O2/c1-20(2)18(23)22-11-9-21(10-12-22)15-16-6-5-7-17(14-16)24-13-4-3-8-19/h5-7,14H,3-4,9-13,15H2,1-2H3.
What are the key properties of 4-[[3-(3-cyanopropoxy)phenyl]methyl]-N,N-dimethylpiperazine-1-carboxamide?
4-[[3-(3-cyanopropoxy)phenyl]methyl]-N,N-dimethylpiperazine-1-carboxamide has a molecular weight of 330.43 g/mol, XLogP of 2.17, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-(3-cyanopropoxy)phenyl]methyl]-N,N-dimethylpiperazine-1-carboxamide is sourced from PubChem (CID 75514793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).