3-[(4-carbamimidoylpiperazin-1-yl)methyl]-5-[4-(1-carbamimidoylpiperidine-4-carbonyl)piperazine-1-carbonyl]benzoic acid

C25H37N9O4 — CID 121313011

IUPAC3-[(4-carbamimidoylpiperazin-1-yl)methyl]-5-[4-(1-carbamimidoylpiperidine-4-carbonyl)piperazine-1-carbonyl]benzoic acid
SMILES[H]/N=C(\N)N1CCC(C(=O)N2CCN(C(=O)c3cc(CN4CCN(/C(N)=N/[H])CC4)cc(C(=O)O)c3)CC2)CC1
InChIInChI=1S/C25H37N9O4/c26-24(27)33-3-1-18(2-4-33)21(35)31-9-11-32(12-10-31)22(36)19-13-17(14-20(15-19)23(37)38)16-30-5-7-34(8-6-30)25(28)29/h13-15,18H,1-12,16H2,(H3,26,27)(H3,28,29)(H,37,38)
InChIKeyMIQVIUQBQNYHSV-UHFFFAOYSA-N
MW527.63 g/mol
LogP-0.71
Rot. Bonds5

About 3-[(4-carbamimidoylpiperazin-1-yl)methyl]-5-[4-(1-carbamimidoylpiperidine-4-carbonyl)piperazine-1-carbonyl]benzoic acid

3-[(4-carbamimidoylpiperazin-1-yl)methyl]-5-[4-(1-carbamimidoylpiperidine-4-carbonyl)piperazine-1-carbonyl]benzoic acid (PubChem CID 121313011) has the molecular formula C25H37N9O4 and a molecular weight of 527.63 g/mol. Its IUPAC name is 3-[(4-carbamimidoylpiperazin-1-yl)methyl]-5-[4-(1-carbamimidoylpiperidine-4-carbonyl)piperazine-1-carbonyl]benzoic acid.

Molecular Properties

Compound Name3-[(4-carbamimidoylpiperazin-1-yl)methyl]-5-[4-(1-carbamimidoylpiperidine-4-carbonyl)piperazine-1-carbonyl]benzoic acid
PubChem CID121313011
Molecular FormulaC25H37N9O4
Molecular Weight527.63 g/mol
Exact Mass527.30
IUPAC Name3-[(4-carbamimidoylpiperazin-1-yl)methyl]-5-[4-(1-carbamimidoylpiperidine-4-carbonyl)piperazine-1-carbonyl]benzoic acid
SMILES[H]/N=C(\N)N1CCC(C(=O)N2CCN(C(=O)c3cc(CN4CCN(/C(N)=N/[H])CC4)cc(C(=O)O)c3)CC2)CC1
InChIInChI=1S/C25H37N9O4/c26-24(27)33-3-1-18(2-4-33)21(35)31-9-11-32(12-10-31)22(36)19-13-17(14-20(15-19)23(37)38)16-30-5-7-34(8-6-30)25(28)29/h13-15,18H,1-12,16H2,(H3,26,27)(H3,28,29)(H,37,38)
InChIKeyMIQVIUQBQNYHSV-UHFFFAOYSA-N
XLogP-0.71
TPSA187.38 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500527.63
LogP ≤ 5-0.71
H-Bond Donors ≤ 55
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

4-[4-[3-[[4-(diaminomethylideneamino)piperidin-1-yl]methyl]-5-nitrobenzoyl]piperazine-1-carbonyl]piperidine-1-carboximidamide
CID 57345368
4-[[3-[4-(4-carbamimidoylbenzoyl)piperazine-1-carbonyl]-5-[methyl(methylsulfanyl)sulfamoyl]phenyl]methyl]piperazine-1-carboximidamide
CID 123922432
2-[4-(4-benzylpiperazine-1-carbonyl)piperidin-1-yl]acetamide
CID 16909130
1-[4-(4-benzylpiperazine-1-carbonyl)piperidin-1-yl]propan-1-one
CID 46779037
[1-(furan-3-carbonyl)piperidin-4-yl]-[4-[(3-methylphenyl)methyl]piperazin-1-yl]methanone
CID 35705960
N-[4-[[4-(1-benzoylpiperidine-4-carbonyl)-1,4-diazepan-1-yl]methyl]phenyl]acetamide
CID 3817054
1-[4-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]piperidin-1-yl]propan-1-one
CID 113005145
acetic acid;4-[4-(cyclopentanecarbonyl)piperazine-1-carbonyl]benzenecarboximidamide
CID 174431704
[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[1-(3-methoxybenzoyl)piperidin-4-yl]methanone
CID 126059083
acetic acid;4-[4-[(3,5-dimethoxyphenyl)methyl]piperazine-1-carbonyl]benzenecarboximidamide
CID 174431847
[1-(3,5-dimethoxybenzoyl)piperidin-4-yl]-[4-(2-phenylethyl)piperazin-1-yl]methanone
CID 55719269
(4-ethylpiperazin-1-yl)-[1-[(4-hydroxy-3,5-dimethoxyphenyl)methyl]piperidin-4-yl]methanone
CID 4567358

Frequently Asked Questions

What is the IUPAC name of 3-[(4-carbamimidoylpiperazin-1-yl)methyl]-5-[4-(1-carbamimidoylpiperidine-4-carbonyl)piperazine-1-carbonyl]benzoic acid?
The IUPAC name of 3-[(4-carbamimidoylpiperazin-1-yl)methyl]-5-[4-(1-carbamimidoylpiperidine-4-carbonyl)piperazine-1-carbonyl]benzoic acid (CID 121313011) is 3-[(4-carbamimidoylpiperazin-1-yl)methyl]-5-[4-(1-carbamimidoylpiperidine-4-carbonyl)piperazine-1-carbonyl]benzoic acid.
What is the SMILES notation for 3-[(4-carbamimidoylpiperazin-1-yl)methyl]-5-[4-(1-carbamimidoylpiperidine-4-carbonyl)piperazine-1-carbonyl]benzoic acid?
The canonical SMILES for 3-[(4-carbamimidoylpiperazin-1-yl)methyl]-5-[4-(1-carbamimidoylpiperidine-4-carbonyl)piperazine-1-carbonyl]benzoic acid is [H]/N=C(\N)N1CCC(C(=O)N2CCN(C(=O)c3cc(CN4CCN(/C(N)=N/[H])CC4)cc(C(=O)O)c3)CC2)CC1.
What is the InChIKey of 3-[(4-carbamimidoylpiperazin-1-yl)methyl]-5-[4-(1-carbamimidoylpiperidine-4-carbonyl)piperazine-1-carbonyl]benzoic acid?
The InChIKey is MIQVIUQBQNYHSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H37N9O4/c26-24(27)33-3-1-18(2-4-33)21(35)31-9-11-32(12-10-31)22(36)19-13-17(14-20(15-19)23(37)38)16-30-5-7-34(8-6-30)25(28)29/h13-15,18H,1-12,16H2,(H3,26,27)(H3,28,29)(H,37,38).
What are the key properties of 3-[(4-carbamimidoylpiperazin-1-yl)methyl]-5-[4-(1-carbamimidoylpiperidine-4-carbonyl)piperazine-1-carbonyl]benzoic acid?
3-[(4-carbamimidoylpiperazin-1-yl)methyl]-5-[4-(1-carbamimidoylpiperidine-4-carbonyl)piperazine-1-carbonyl]benzoic acid has a molecular weight of 527.63 g/mol, XLogP of -0.71, 5 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-carbamimidoylpiperazin-1-yl)methyl]-5-[4-(1-carbamimidoylpiperidine-4-carbonyl)piperazine-1-carbonyl]benzoic acid is sourced from PubChem (CID 121313011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).