N-[4-(diethylamino)-2-methylphenyl]-4-[(4-fluorophenyl)methyl]piperazine-1-carboxamide

C23H31FN4O — CID 113107613

IUPACN-[4-(diethylamino)-2-methylphenyl]-4-[(4-fluorophenyl)methyl]piperazine-1-carboxamide
SMILESCCN(CC)c1ccc(NC(=O)N2CCN(Cc3ccc(F)cc3)CC2)c(C)c1
InChIInChI=1S/C23H31FN4O/c1-4-27(5-2)21-10-11-22(18(3)16-21)25-23(29)28-14-12-26(13-15-28)17-19-6-8-20(24)9-7-19/h6-11,16H,4-5,12-15,17H2,1-3H3,(H,25,29)
InChIKeyCYWQIILLNCDXNP-UHFFFAOYSA-N
MW398.53 g/mol
LogP4.33
Rot. Bonds6

About N-[4-(diethylamino)-2-methylphenyl]-4-[(4-fluorophenyl)methyl]piperazine-1-carboxamide

N-[4-(diethylamino)-2-methylphenyl]-4-[(4-fluorophenyl)methyl]piperazine-1-carboxamide (PubChem CID 113107613) has the molecular formula C23H31FN4O and a molecular weight of 398.53 g/mol. Its IUPAC name is N-[4-(diethylamino)-2-methylphenyl]-4-[(4-fluorophenyl)methyl]piperazine-1-carboxamide.

Molecular Properties

Compound NameN-[4-(diethylamino)-2-methylphenyl]-4-[(4-fluorophenyl)methyl]piperazine-1-carboxamide
PubChem CID113107613
Molecular FormulaC23H31FN4O
Molecular Weight398.53 g/mol
Exact Mass398.25
IUPAC NameN-[4-(diethylamino)-2-methylphenyl]-4-[(4-fluorophenyl)methyl]piperazine-1-carboxamide
SMILESCCN(CC)c1ccc(NC(=O)N2CCN(Cc3ccc(F)cc3)CC2)c(C)c1
InChIInChI=1S/C23H31FN4O/c1-4-27(5-2)21-10-11-22(18(3)16-21)25-23(29)28-14-12-26(13-15-28)17-19-6-8-20(24)9-7-19/h6-11,16H,4-5,12-15,17H2,1-3H3,(H,25,29)
InChIKeyCYWQIILLNCDXNP-UHFFFAOYSA-N
XLogP4.33
TPSA38.82 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.53
LogP ≤ 54.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

4-butan-2-yl-N-[4-(diethylamino)-2-methylphenyl]piperazine-1-carboxamide
CID 113104284
N-(2,3-dimethylphenyl)-4-[(4-fluorophenyl)methyl]piperazine-1-carboxamide
CID 17297980
1-N-[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]-4-N-(4-fluorophenyl)piperazine-1,4-dicarboxamide
CID 175260722
N-(4-chloro-2-methylphenyl)-4-[(4-fluorophenyl)methyl]piperazine-1-carbothioamide
CID 3447571
N-ethyl-4-[(4-fluorophenyl)methyl]piperazine-1-carboxamide;molecular hydrogen
CID 143541774
N-(2,5-dimethylphenyl)-4-[(4-methylphenyl)methyl]piperazine-1-carboxamide
CID 6466682
N-[4-(diethylamino)-2-methylphenyl]-2-(4-methylpiperazin-1-yl)acetamide
CID 44753800
4-[(3,4-dichlorophenyl)methyl]-N-(2,4-difluorophenyl)piperazine-1-carboxamide
CID 2957495
4-[(4-chlorophenyl)methyl]-N-(2-methylphenyl)piperazine-1-carboxamide
CID 6471022
N-(4-tert-butylphenyl)-4-[(4-fluorophenyl)methyl]piperazine-1-carboxamide
CID 113107573
N-(4-chloro-2-methylphenyl)-4-[2-(4-chlorophenyl)ethyl]piperazine-1-carboxamide
CID 113109916
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-[(4-fluorophenyl)methyl]piperazine-1-carboxamide
CID 17087387

Frequently Asked Questions

What is the IUPAC name of N-[4-(diethylamino)-2-methylphenyl]-4-[(4-fluorophenyl)methyl]piperazine-1-carboxamide?
The IUPAC name of N-[4-(diethylamino)-2-methylphenyl]-4-[(4-fluorophenyl)methyl]piperazine-1-carboxamide (CID 113107613) is N-[4-(diethylamino)-2-methylphenyl]-4-[(4-fluorophenyl)methyl]piperazine-1-carboxamide.
What is the SMILES notation for N-[4-(diethylamino)-2-methylphenyl]-4-[(4-fluorophenyl)methyl]piperazine-1-carboxamide?
The canonical SMILES for N-[4-(diethylamino)-2-methylphenyl]-4-[(4-fluorophenyl)methyl]piperazine-1-carboxamide is CCN(CC)c1ccc(NC(=O)N2CCN(Cc3ccc(F)cc3)CC2)c(C)c1.
What is the InChIKey of N-[4-(diethylamino)-2-methylphenyl]-4-[(4-fluorophenyl)methyl]piperazine-1-carboxamide?
The InChIKey is CYWQIILLNCDXNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31FN4O/c1-4-27(5-2)21-10-11-22(18(3)16-21)25-23(29)28-14-12-26(13-15-28)17-19-6-8-20(24)9-7-19/h6-11,16H,4-5,12-15,17H2,1-3H3,(H,25,29).
What are the key properties of N-[4-(diethylamino)-2-methylphenyl]-4-[(4-fluorophenyl)methyl]piperazine-1-carboxamide?
N-[4-(diethylamino)-2-methylphenyl]-4-[(4-fluorophenyl)methyl]piperazine-1-carboxamide has a molecular weight of 398.53 g/mol, XLogP of 4.33, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(diethylamino)-2-methylphenyl]-4-[(4-fluorophenyl)methyl]piperazine-1-carboxamide is sourced from PubChem (CID 113107613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).