4-[[4-[[[3-(benzylamino)-2-hydrazinylpentanoyl]amino]methyl]piperidin-1-yl]methyl]benzoic acid

C26H37N5O3 — CID 122625901

IUPAC4-[[4-[[[3-(benzylamino)-2-hydrazinylpentanoyl]amino]methyl]piperidin-1-yl]methyl]benzoic acid
SMILESCCC(NCc1ccccc1)C(NN)C(=O)NCC1CCN(Cc2ccc(C(=O)O)cc2)CC1
InChIInChI=1S/C26H37N5O3/c1-2-23(28-16-19-6-4-3-5-7-19)24(30-27)25(32)29-17-20-12-14-31(15-13-20)18-21-8-10-22(11-9-21)26(33)34/h3-11,20,23-24,28,30H,2,12-18,27H2,1H3,(H,29,32)(H,33,34)
InChIKeyQXMXWXVCSHYGPF-UHFFFAOYSA-N
MW467.61 g/mol
LogP2.11
Rot. Bonds12

About 4-[[4-[[[3-(benzylamino)-2-hydrazinylpentanoyl]amino]methyl]piperidin-1-yl]methyl]benzoic acid

4-[[4-[[[3-(benzylamino)-2-hydrazinylpentanoyl]amino]methyl]piperidin-1-yl]methyl]benzoic acid (PubChem CID 122625901) has the molecular formula C26H37N5O3 and a molecular weight of 467.61 g/mol. Its IUPAC name is 4-[[4-[[[3-(benzylamino)-2-hydrazinylpentanoyl]amino]methyl]piperidin-1-yl]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[4-[[[3-(benzylamino)-2-hydrazinylpentanoyl]amino]methyl]piperidin-1-yl]methyl]benzoic acid
PubChem CID122625901
Molecular FormulaC26H37N5O3
Molecular Weight467.61 g/mol
Exact Mass467.29
IUPAC Name4-[[4-[[[3-(benzylamino)-2-hydrazinylpentanoyl]amino]methyl]piperidin-1-yl]methyl]benzoic acid
SMILESCCC(NCc1ccccc1)C(NN)C(=O)NCC1CCN(Cc2ccc(C(=O)O)cc2)CC1
InChIInChI=1S/C26H37N5O3/c1-2-23(28-16-19-6-4-3-5-7-19)24(30-27)25(32)29-17-20-12-14-31(15-13-20)18-21-8-10-22(11-9-21)26(33)34/h3-11,20,23-24,28,30H,2,12-18,27H2,1H3,(H,29,32)(H,33,34)
InChIKeyQXMXWXVCSHYGPF-UHFFFAOYSA-N
XLogP2.11
TPSA119.72 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.61
LogP ≤ 52.11
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(2S)-2-amino-N-[(1-benzylpiperidin-4-yl)methyl]-3-methylbutanamide
CID 66565315
(2S)-2-amino-N-[(1-benzylpiperidin-4-yl)methyl]-4-methylpentanamide;dihydrochloride
CID 119864228
methyl 4-[3-[(1-benzylpiperidin-4-yl)methylamino]-3-hydroxypropyl]benzoate
CID 162356120
2-methoxy-N-[[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]methyl]-2-phenylacetamide
CID 60599952
N-[1-[[1-[(4-chlorophenyl)methyl]piperidin-4-yl]methylamino]-1-oxopropan-2-yl]benzamide
CID 508768
4-[(4-propan-2-ylpiperidin-1-yl)methyl]benzoic acid
CID 103498140
4-[[4-(methylaminomethyl)piperidin-1-yl]methyl]benzamide
CID 63248566
N-benzyl-4-[(4-methylpiperidin-1-yl)methyl]benzamide
CID 43918767
N-[(1-benzylpiperidin-4-yl)methyl]-2-(4-methoxyphenyl)acetamide
CID 16895674
4-(1-benzylpiperidin-4-yl)benzoic acid
CID 125492559
4-[[4-(methylaminomethyl)piperidin-1-yl]methyl]benzamide;hydrochloride
CID 119922608
N-(2-aminophenyl)-4-[[(1-benzylpiperidin-4-yl)methylamino]methyl]benzamide
CID 171354291

Frequently Asked Questions

What is the IUPAC name of 4-[[4-[[[3-(benzylamino)-2-hydrazinylpentanoyl]amino]methyl]piperidin-1-yl]methyl]benzoic acid?
The IUPAC name of 4-[[4-[[[3-(benzylamino)-2-hydrazinylpentanoyl]amino]methyl]piperidin-1-yl]methyl]benzoic acid (CID 122625901) is 4-[[4-[[[3-(benzylamino)-2-hydrazinylpentanoyl]amino]methyl]piperidin-1-yl]methyl]benzoic acid.
What is the SMILES notation for 4-[[4-[[[3-(benzylamino)-2-hydrazinylpentanoyl]amino]methyl]piperidin-1-yl]methyl]benzoic acid?
The canonical SMILES for 4-[[4-[[[3-(benzylamino)-2-hydrazinylpentanoyl]amino]methyl]piperidin-1-yl]methyl]benzoic acid is CCC(NCc1ccccc1)C(NN)C(=O)NCC1CCN(Cc2ccc(C(=O)O)cc2)CC1.
What is the InChIKey of 4-[[4-[[[3-(benzylamino)-2-hydrazinylpentanoyl]amino]methyl]piperidin-1-yl]methyl]benzoic acid?
The InChIKey is QXMXWXVCSHYGPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H37N5O3/c1-2-23(28-16-19-6-4-3-5-7-19)24(30-27)25(32)29-17-20-12-14-31(15-13-20)18-21-8-10-22(11-9-21)26(33)34/h3-11,20,23-24,28,30H,2,12-18,27H2,1H3,(H,29,32)(H,33,34).
What are the key properties of 4-[[4-[[[3-(benzylamino)-2-hydrazinylpentanoyl]amino]methyl]piperidin-1-yl]methyl]benzoic acid?
4-[[4-[[[3-(benzylamino)-2-hydrazinylpentanoyl]amino]methyl]piperidin-1-yl]methyl]benzoic acid has a molecular weight of 467.61 g/mol, XLogP of 2.11, 12 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[[[3-(benzylamino)-2-hydrazinylpentanoyl]amino]methyl]piperidin-1-yl]methyl]benzoic acid is sourced from PubChem (CID 122625901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).