4-[[bis(1H-imidazol-2-ylmethyl)amino]methyl]naphthalene-1-carboxylic acid

C20H19N5O2 — CID 21084461

IUPAC4-[[bis(1H-imidazol-2-ylmethyl)amino]methyl]naphthalene-1-carboxylic acid
SMILESO=C(O)c1ccc(CN(Cc2ncc[nH]2)Cc2ncc[nH]2)c2ccccc12
InChIInChI=1S/C20H19N5O2/c26-20(27)17-6-5-14(15-3-1-2-4-16(15)17)11-25(12-18-21-7-8-22-18)13-19-23-9-10-24-19/h1-10H,11-13H2,(H,21,22)(H,23,24)(H,26,27)
InChIKeySVLXPRNRESXDHE-UHFFFAOYSA-N
MW361.41 g/mol
LogP3.19
Rot. Bonds7

About 4-[[bis(1H-imidazol-2-ylmethyl)amino]methyl]naphthalene-1-carboxylic acid

4-[[bis(1H-imidazol-2-ylmethyl)amino]methyl]naphthalene-1-carboxylic acid (PubChem CID 21084461) has the molecular formula C20H19N5O2 and a molecular weight of 361.41 g/mol. Its IUPAC name is 4-[[bis(1H-imidazol-2-ylmethyl)amino]methyl]naphthalene-1-carboxylic acid.

Molecular Properties

Compound Name4-[[bis(1H-imidazol-2-ylmethyl)amino]methyl]naphthalene-1-carboxylic acid
PubChem CID21084461
Molecular FormulaC20H19N5O2
Molecular Weight361.41 g/mol
Exact Mass361.15
IUPAC Name4-[[bis(1H-imidazol-2-ylmethyl)amino]methyl]naphthalene-1-carboxylic acid
SMILESO=C(O)c1ccc(CN(Cc2ncc[nH]2)Cc2ncc[nH]2)c2ccccc12
InChIInChI=1S/C20H19N5O2/c26-20(27)17-6-5-14(15-3-1-2-4-16(15)17)11-25(12-18-21-7-8-22-18)13-19-23-9-10-24-19/h1-10H,11-13H2,(H,21,22)(H,23,24)(H,26,27)
InChIKeySVLXPRNRESXDHE-UHFFFAOYSA-N
XLogP3.19
TPSA97.90 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.41
LogP ≤ 53.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[[bis(1H-imidazol-2-ylmethyl)amino]methyl]naphthalene-1-carboxylic acid?
The IUPAC name of 4-[[bis(1H-imidazol-2-ylmethyl)amino]methyl]naphthalene-1-carboxylic acid (CID 21084461) is 4-[[bis(1H-imidazol-2-ylmethyl)amino]methyl]naphthalene-1-carboxylic acid.
What is the SMILES notation for 4-[[bis(1H-imidazol-2-ylmethyl)amino]methyl]naphthalene-1-carboxylic acid?
The canonical SMILES for 4-[[bis(1H-imidazol-2-ylmethyl)amino]methyl]naphthalene-1-carboxylic acid is O=C(O)c1ccc(CN(Cc2ncc[nH]2)Cc2ncc[nH]2)c2ccccc12.
What is the InChIKey of 4-[[bis(1H-imidazol-2-ylmethyl)amino]methyl]naphthalene-1-carboxylic acid?
The InChIKey is SVLXPRNRESXDHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N5O2/c26-20(27)17-6-5-14(15-3-1-2-4-16(15)17)11-25(12-18-21-7-8-22-18)13-19-23-9-10-24-19/h1-10H,11-13H2,(H,21,22)(H,23,24)(H,26,27).
What are the key properties of 4-[[bis(1H-imidazol-2-ylmethyl)amino]methyl]naphthalene-1-carboxylic acid?
4-[[bis(1H-imidazol-2-ylmethyl)amino]methyl]naphthalene-1-carboxylic acid has a molecular weight of 361.41 g/mol, XLogP of 3.19, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[bis(1H-imidazol-2-ylmethyl)amino]methyl]naphthalene-1-carboxylic acid is sourced from PubChem (CID 21084461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).