acetic acid;4-[4-[(3,5-dimethoxyphenyl)methyl]piperazine-1-carbonyl]benzenecarboximidamide

C23H30N4O5 — CID 174431847

IUPACacetic acid;4-[4-[(3,5-dimethoxyphenyl)methyl]piperazine-1-carbonyl]benzenecarboximidamide
SMILESCC(=O)O.[H]/N=C(\N)c1ccc(C(=O)N2CCN(Cc3cc(OC)cc(OC)c3)CC2)cc1
InChIInChI=1S/C21H26N4O3.C2H4O2/c1-27-18-11-15(12-19(13-18)28-2)14-24-7-9-25(10-8-24)21(26)17-5-3-16(4-6-17)20(22)23;1-2(3)4/h3-6,11-13H,7-10,14H2,1-2H3,(H3,22,23);1H3,(H,3,4)
InChIKeyDHKGCZMSXNCEKE-UHFFFAOYSA-N
MW442.52 g/mol
LogP2.04
Rot. Bonds6

About acetic acid;4-[4-[(3,5-dimethoxyphenyl)methyl]piperazine-1-carbonyl]benzenecarboximidamide

acetic acid;4-[4-[(3,5-dimethoxyphenyl)methyl]piperazine-1-carbonyl]benzenecarboximidamide (PubChem CID 174431847) has the molecular formula C23H30N4O5 and a molecular weight of 442.52 g/mol. Its IUPAC name is acetic acid;4-[4-[(3,5-dimethoxyphenyl)methyl]piperazine-1-carbonyl]benzenecarboximidamide.

Molecular Properties

Compound Nameacetic acid;4-[4-[(3,5-dimethoxyphenyl)methyl]piperazine-1-carbonyl]benzenecarboximidamide
PubChem CID174431847
Molecular FormulaC23H30N4O5
Molecular Weight442.52 g/mol
Exact Mass442.22
IUPAC Nameacetic acid;4-[4-[(3,5-dimethoxyphenyl)methyl]piperazine-1-carbonyl]benzenecarboximidamide
SMILESCC(=O)O.[H]/N=C(\N)c1ccc(C(=O)N2CCN(Cc3cc(OC)cc(OC)c3)CC2)cc1
InChIInChI=1S/C21H26N4O3.C2H4O2/c1-27-18-11-15(12-19(13-18)28-2)14-24-7-9-25(10-8-24)21(26)17-5-3-16(4-6-17)20(22)23;1-2(3)4/h3-6,11-13H,7-10,14H2,1-2H3,(H3,22,23);1H3,(H,3,4)
InChIKeyDHKGCZMSXNCEKE-UHFFFAOYSA-N
XLogP2.04
TPSA129.18 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.52
LogP ≤ 52.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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

acetic acid;4-[[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]methyl]benzenecarboximidamide
CID 174413708
acetic acid;4-[4-(2-phenoxyacetyl)piperazine-1-carbonyl]benzenecarboximidamide
CID 162319671
[4-[(3,5-dimethoxyphenyl)methyl]piperazin-1-yl]-(3,4,5-trimethoxyphenyl)methanone;oxalic acid
CID 126476745
[4-[(4-hydroxy-3,5-dimethoxyphenyl)methyl]piperazin-1-yl]-(4-methoxyphenyl)methanone
CID 997986
acetic acid;4-(4-methylsulfonylpiperazine-1-carbonyl)benzenecarboximidamide
CID 162310862
2-[4-[4-(4-carbamimidoylphenyl)benzoyl]piperazin-1-yl]acetic acid;hydrochloride
CID 18933509
4-[3-[4-(2-aminoethyl)piperazine-1-carbonyl]-5-(4-carbamimidoylphenoxy)phenoxy]benzenecarboximidamide
CID 66818737
4-[[3-[4-(4-carbamimidoylbenzoyl)piperazine-1-carbonyl]-5-[methyl(methylsulfanyl)sulfamoyl]phenyl]methyl]piperazine-1-carboximidamide
CID 123922432
[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-(4-methoxyphenyl)methanone;oxalic acid
CID 17366074
(3,4-dimethoxyphenyl)-[4-[(3-methoxyphenyl)methyl]piperazin-1-yl]methanone
CID 1074824
[4-[4-[(4-methoxyphenyl)methyl]piperazine-1-carbonyl]phenyl]methylurea
CID 31730129
4-[4-(2-amino-4-methoxyphenyl)sulfonylpiperazine-1-carbonyl]benzenecarboximidamide
CID 18382188

Frequently Asked Questions

What is the IUPAC name of acetic acid;4-[4-[(3,5-dimethoxyphenyl)methyl]piperazine-1-carbonyl]benzenecarboximidamide?
The IUPAC name of acetic acid;4-[4-[(3,5-dimethoxyphenyl)methyl]piperazine-1-carbonyl]benzenecarboximidamide (CID 174431847) is acetic acid;4-[4-[(3,5-dimethoxyphenyl)methyl]piperazine-1-carbonyl]benzenecarboximidamide.
What is the SMILES notation for acetic acid;4-[4-[(3,5-dimethoxyphenyl)methyl]piperazine-1-carbonyl]benzenecarboximidamide?
The canonical SMILES for acetic acid;4-[4-[(3,5-dimethoxyphenyl)methyl]piperazine-1-carbonyl]benzenecarboximidamide is CC(=O)O.[H]/N=C(\N)c1ccc(C(=O)N2CCN(Cc3cc(OC)cc(OC)c3)CC2)cc1.
What is the InChIKey of acetic acid;4-[4-[(3,5-dimethoxyphenyl)methyl]piperazine-1-carbonyl]benzenecarboximidamide?
The InChIKey is DHKGCZMSXNCEKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N4O3.C2H4O2/c1-27-18-11-15(12-19(13-18)28-2)14-24-7-9-25(10-8-24)21(26)17-5-3-16(4-6-17)20(22)23;1-2(3)4/h3-6,11-13H,7-10,14H2,1-2H3,(H3,22,23);1H3,(H,3,4).
What are the key properties of acetic acid;4-[4-[(3,5-dimethoxyphenyl)methyl]piperazine-1-carbonyl]benzenecarboximidamide?
acetic acid;4-[4-[(3,5-dimethoxyphenyl)methyl]piperazine-1-carbonyl]benzenecarboximidamide has a molecular weight of 442.52 g/mol, XLogP of 2.04, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;4-[4-[(3,5-dimethoxyphenyl)methyl]piperazine-1-carbonyl]benzenecarboximidamide is sourced from PubChem (CID 174431847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).