4-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-1,4-diazepane-1-carboxylic acid

C18H28N4O2 — CID 175592709

IUPAC4-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-1,4-diazepane-1-carboxylic acid
SMILESCN1CCN(Cc2ccc(N3CCCN(C(=O)O)CC3)cc2)CC1
InChIInChI=1S/C18H28N4O2/c1-19-9-11-20(12-10-19)15-16-3-5-17(6-4-16)21-7-2-8-22(14-13-21)18(23)24/h3-6H,2,7-15H2,1H3,(H,23,24)
InChIKeyQNCMKPXNKLQEEQ-UHFFFAOYSA-N
MW332.45 g/mol
LogP1.62
Rot. Bonds3

About 4-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-1,4-diazepane-1-carboxylic acid

4-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-1,4-diazepane-1-carboxylic acid (PubChem CID 175592709) has the molecular formula C18H28N4O2 and a molecular weight of 332.45 g/mol. Its IUPAC name is 4-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-1,4-diazepane-1-carboxylic acid.

Molecular Properties

Compound Name4-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-1,4-diazepane-1-carboxylic acid
PubChem CID175592709
Molecular FormulaC18H28N4O2
Molecular Weight332.45 g/mol
Exact Mass332.22
IUPAC Name4-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-1,4-diazepane-1-carboxylic acid
SMILESCN1CCN(Cc2ccc(N3CCCN(C(=O)O)CC3)cc2)CC1
InChIInChI=1S/C18H28N4O2/c1-19-9-11-20(12-10-19)15-16-3-5-17(6-4-16)21-7-2-8-22(14-13-21)18(23)24/h3-6H,2,7-15H2,1H3,(H,23,24)
InChIKeyQNCMKPXNKLQEEQ-UHFFFAOYSA-N
XLogP1.62
TPSA50.26 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.45
LogP ≤ 51.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Related Compounds

10-[[4-[(4,7,10-tricarboxy-1,4,7,10-tetrazacyclododec-1-yl)methyl]phenyl]methyl]-1,4,7,10-tetrazacyclododecane-1,4,7-tricarboxylic acid
CID 101418290
4-[4-(2-hydroxyethyl)phenyl]-1,4-diazepane-1-carboxylic acid
CID 90897710
4-[4-[(4-methyl-1,4-diazepan-1-yl)methyl]phenyl]-1,4-thiazinane 1,1-dioxide
CID 86300184
1-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]piperidin-4-ol
CID 154724497
2-[4-[(4-methyl-1,4-diazepan-1-yl)methyl]phenyl]acetic acid
CID 105345632
N'-methyl-N-[[4-[(4-methyl-1,4-diazepan-1-yl)methyl]phenyl]methyl]-4-phenylpiperazine-1-carboximidamide
CID 110960927
1-methyl-4-[(4-methylphenyl)methyl]-1,4-diazepane;oxalic acid
CID 163327143
2-[4-(4-methylpiperazin-1-yl)phenyl]acetic acid
CID 28807075
ethane;4-[(4-methylpiperazin-1-yl)methyl]benzoic acid
CID 143662062
N'-methyl-N-[[4-[(4-methyl-1,4-diazepan-1-yl)methyl]phenyl]methyl]-4-phenylpiperazine-1-carboximidamide;hydroiodide
CID 110960926
4-(azepan-1-ylmethyl)-N-[4-(4-methylpiperazin-1-yl)phenyl]benzamide
CID 53278710
1-[4-(4-ethylphenyl)-1,4-diazepan-1-yl]ethanone
CID 70827633

Frequently Asked Questions

What is the IUPAC name of 4-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-1,4-diazepane-1-carboxylic acid?
The IUPAC name of 4-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-1,4-diazepane-1-carboxylic acid (CID 175592709) is 4-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-1,4-diazepane-1-carboxylic acid.
What is the SMILES notation for 4-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-1,4-diazepane-1-carboxylic acid?
The canonical SMILES for 4-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-1,4-diazepane-1-carboxylic acid is CN1CCN(Cc2ccc(N3CCCN(C(=O)O)CC3)cc2)CC1.
What is the InChIKey of 4-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-1,4-diazepane-1-carboxylic acid?
The InChIKey is QNCMKPXNKLQEEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N4O2/c1-19-9-11-20(12-10-19)15-16-3-5-17(6-4-16)21-7-2-8-22(14-13-21)18(23)24/h3-6H,2,7-15H2,1H3,(H,23,24).
What are the key properties of 4-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-1,4-diazepane-1-carboxylic acid?
4-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-1,4-diazepane-1-carboxylic acid has a molecular weight of 332.45 g/mol, XLogP of 1.62, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-1,4-diazepane-1-carboxylic acid is sourced from PubChem (CID 175592709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).