N-[(3,4-dichlorophenyl)methyl]-4-(2-methylidenehepta-3,5-dienyl)piperazine-1-carboxamide

C20H25Cl2N3O — CID 123993089

IUPACN-[(3,4-dichlorophenyl)methyl]-4-(2-methylidenehepta-3,5-dienyl)piperazine-1-carboxamide
SMILESC=C(C=CC=CC)CN1CCN(C(=O)NCc2ccc(Cl)c(Cl)c2)CC1
InChIInChI=1S/C20H25Cl2N3O/c1-3-4-5-6-16(2)15-24-9-11-25(12-10-24)20(26)23-14-17-7-8-18(21)19(22)13-17/h3-8,13H,2,9-12,14-15H2,1H3,(H,23,26)
InChIKeyNVRHKDHIQKHERJ-UHFFFAOYSA-N
MW394.35 g/mol
LogP4.51
Rot. Bonds6

About N-[(3,4-dichlorophenyl)methyl]-4-(2-methylidenehepta-3,5-dienyl)piperazine-1-carboxamide

N-[(3,4-dichlorophenyl)methyl]-4-(2-methylidenehepta-3,5-dienyl)piperazine-1-carboxamide (PubChem CID 123993089) has the molecular formula C20H25Cl2N3O and a molecular weight of 394.35 g/mol. Its IUPAC name is N-[(3,4-dichlorophenyl)methyl]-4-(2-methylidenehepta-3,5-dienyl)piperazine-1-carboxamide.

Molecular Properties

Compound NameN-[(3,4-dichlorophenyl)methyl]-4-(2-methylidenehepta-3,5-dienyl)piperazine-1-carboxamide
PubChem CID123993089
Molecular FormulaC20H25Cl2N3O
Molecular Weight394.35 g/mol
Exact Mass393.14
IUPAC NameN-[(3,4-dichlorophenyl)methyl]-4-(2-methylidenehepta-3,5-dienyl)piperazine-1-carboxamide
SMILESC=C(C=CC=CC)CN1CCN(C(=O)NCc2ccc(Cl)c(Cl)c2)CC1
InChIInChI=1S/C20H25Cl2N3O/c1-3-4-5-6-16(2)15-24-9-11-25(12-10-24)20(26)23-14-17-7-8-18(21)19(22)13-17/h3-8,13H,2,9-12,14-15H2,1H3,(H,23,26)
InChIKeyNVRHKDHIQKHERJ-UHFFFAOYSA-N
XLogP4.51
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.35
LogP ≤ 54.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-[(4-chlorophenyl)methyl]-N-[(3,4-dichlorophenyl)methyl]piperazine-1-carboxamide
CID 52934262
3-[(3,4-dichlorophenyl)methyl]-1-[1-(2-ethylidenepent-3-enyl)piperidin-4-yl]-1-(3-methoxypropyl)urea
CID 123380702
N-[(3-chlorophenyl)methyl]-4-ethylpiperazine-1-carboxamide
CID 110301174
4-acetyl-N-[(3,4-dichlorophenyl)methyl]-1,4-diazepane-1-carbothioamide
CID 3866070
4-[2-(4-chlorophenyl)ethyl]-N-[(3-methylphenyl)methyl]piperazine-1-carboxamide
CID 113106931
1-[(3,4-dichlorophenyl)methyl]-3-[1-(2-ethylidenepent-3-enyl)-3-methylpyrrolidin-3-yl]urea
CID 123838219
(2S)-4-N-[(3,4-dichlorophenyl)methyl]-2-N,2-N-dimethylmorpholine-2,4-dicarboxamide
CID 126447521
4-[3-(aminomethyl)phenyl]-N-[(3,4-dichlorophenyl)methyl]piperidine-1-carboxamide
CID 23587403
N-[(3,4-dichlorophenyl)methyl]-2-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]acetamide
CID 124852047
N-[(3,4-dichlorophenyl)methyl]pentanamide
CID 3343442
N-[(4-chlorophenyl)methyl]-4-(2-hydroxyethyl)piperazine-1-carboxamide
CID 108899252
N-[(3,4-dichlorophenyl)methyl]-3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carboxamide
CID 166243093

Frequently Asked Questions

What is the IUPAC name of N-[(3,4-dichlorophenyl)methyl]-4-(2-methylidenehepta-3,5-dienyl)piperazine-1-carboxamide?
The IUPAC name of N-[(3,4-dichlorophenyl)methyl]-4-(2-methylidenehepta-3,5-dienyl)piperazine-1-carboxamide (CID 123993089) is N-[(3,4-dichlorophenyl)methyl]-4-(2-methylidenehepta-3,5-dienyl)piperazine-1-carboxamide.
What is the SMILES notation for N-[(3,4-dichlorophenyl)methyl]-4-(2-methylidenehepta-3,5-dienyl)piperazine-1-carboxamide?
The canonical SMILES for N-[(3,4-dichlorophenyl)methyl]-4-(2-methylidenehepta-3,5-dienyl)piperazine-1-carboxamide is C=C(C=CC=CC)CN1CCN(C(=O)NCc2ccc(Cl)c(Cl)c2)CC1.
What is the InChIKey of N-[(3,4-dichlorophenyl)methyl]-4-(2-methylidenehepta-3,5-dienyl)piperazine-1-carboxamide?
The InChIKey is NVRHKDHIQKHERJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25Cl2N3O/c1-3-4-5-6-16(2)15-24-9-11-25(12-10-24)20(26)23-14-17-7-8-18(21)19(22)13-17/h3-8,13H,2,9-12,14-15H2,1H3,(H,23,26).
What are the key properties of N-[(3,4-dichlorophenyl)methyl]-4-(2-methylidenehepta-3,5-dienyl)piperazine-1-carboxamide?
N-[(3,4-dichlorophenyl)methyl]-4-(2-methylidenehepta-3,5-dienyl)piperazine-1-carboxamide has a molecular weight of 394.35 g/mol, XLogP of 4.51, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3,4-dichlorophenyl)methyl]-4-(2-methylidenehepta-3,5-dienyl)piperazine-1-carboxamide is sourced from PubChem (CID 123993089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).