4-[2-hydroxy-3-[(2-hydroxy-6,7,8,9-tetrahydro-5H-benzo[7]annulen-6-yl)amino]propanoyl]-1,3-dihydrobenzimidazol-2-one;hydrochloride

C21H24ClN3O4 — CID 70181881

IUPAC4-[2-hydroxy-3-[(2-hydroxy-6,7,8,9-tetrahydro-5H-benzo[7]annulen-6-yl)amino]propanoyl]-1,3-dihydrobenzimidazol-2-one;hydrochloride
SMILESCl.O=C(c1cccc2[nH]c(=O)[nH]c12)C(O)CNC1CCCc2cc(O)ccc2C1
InChIInChI=1S/C21H23N3O4.ClH/c25-15-8-7-13-9-14(4-1-3-12(13)10-15)22-11-18(26)20(27)16-5-2-6-17-19(16)24-21(28)23-17;/h2,5-8,10,14,18,22,25-26H,1,3-4,9,11H2,(H2,23,24,28);1H
InChIKeyHAVZTCWASWAGSI-UHFFFAOYSA-N
MW417.89 g/mol
LogP2.06
Rot. Bonds5

About 4-[2-hydroxy-3-[(2-hydroxy-6,7,8,9-tetrahydro-5H-benzo[7]annulen-6-yl)amino]propanoyl]-1,3-dihydrobenzimidazol-2-one;hydrochloride

4-[2-hydroxy-3-[(2-hydroxy-6,7,8,9-tetrahydro-5H-benzo[7]annulen-6-yl)amino]propanoyl]-1,3-dihydrobenzimidazol-2-one;hydrochloride (PubChem CID 70181881) has the molecular formula C21H24ClN3O4 and a molecular weight of 417.89 g/mol. Its IUPAC name is 4-[2-hydroxy-3-[(2-hydroxy-6,7,8,9-tetrahydro-5H-benzo[7]annulen-6-yl)amino]propanoyl]-1,3-dihydrobenzimidazol-2-one;hydrochloride.

Molecular Properties

Compound Name4-[2-hydroxy-3-[(2-hydroxy-6,7,8,9-tetrahydro-5H-benzo[7]annulen-6-yl)amino]propanoyl]-1,3-dihydrobenzimidazol-2-one;hydrochloride
PubChem CID70181881
Molecular FormulaC21H24ClN3O4
Molecular Weight417.89 g/mol
Exact Mass417.15
IUPAC Name4-[2-hydroxy-3-[(2-hydroxy-6,7,8,9-tetrahydro-5H-benzo[7]annulen-6-yl)amino]propanoyl]-1,3-dihydrobenzimidazol-2-one;hydrochloride
SMILESCl.O=C(c1cccc2[nH]c(=O)[nH]c12)C(O)CNC1CCCc2cc(O)ccc2C1
InChIInChI=1S/C21H23N3O4.ClH/c25-15-8-7-13-9-14(4-1-3-12(13)10-15)22-11-18(26)20(27)16-5-2-6-17-19(16)24-21(28)23-17;/h2,5-8,10,14,18,22,25-26H,1,3-4,9,11H2,(H2,23,24,28);1H
InChIKeyHAVZTCWASWAGSI-UHFFFAOYSA-N
XLogP2.06
TPSA118.21 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.89
LogP ≤ 52.06
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Analyze 4-[2-hydroxy-3-[(2-hydroxy-6,7,8,9-tetrahydro-5H-benzo[7]annulen-6-yl)amino]propanoyl]-1,3-dihydrobenzimidazol-2-one;hydrochloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[2-hydroxy-3-[(2-hydroxy-6,7,8,9-tetrahydro-5H-benzo[7]annulen-6-yl)amino]propanoyl]-1,3-dihydrobenzimidazol-2-one;hydrochloride?
The IUPAC name of 4-[2-hydroxy-3-[(2-hydroxy-6,7,8,9-tetrahydro-5H-benzo[7]annulen-6-yl)amino]propanoyl]-1,3-dihydrobenzimidazol-2-one;hydrochloride (CID 70181881) is 4-[2-hydroxy-3-[(2-hydroxy-6,7,8,9-tetrahydro-5H-benzo[7]annulen-6-yl)amino]propanoyl]-1,3-dihydrobenzimidazol-2-one;hydrochloride.
What is the SMILES notation for 4-[2-hydroxy-3-[(2-hydroxy-6,7,8,9-tetrahydro-5H-benzo[7]annulen-6-yl)amino]propanoyl]-1,3-dihydrobenzimidazol-2-one;hydrochloride?
The canonical SMILES for 4-[2-hydroxy-3-[(2-hydroxy-6,7,8,9-tetrahydro-5H-benzo[7]annulen-6-yl)amino]propanoyl]-1,3-dihydrobenzimidazol-2-one;hydrochloride is Cl.O=C(c1cccc2[nH]c(=O)[nH]c12)C(O)CNC1CCCc2cc(O)ccc2C1.
What is the InChIKey of 4-[2-hydroxy-3-[(2-hydroxy-6,7,8,9-tetrahydro-5H-benzo[7]annulen-6-yl)amino]propanoyl]-1,3-dihydrobenzimidazol-2-one;hydrochloride?
The InChIKey is HAVZTCWASWAGSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O4.ClH/c25-15-8-7-13-9-14(4-1-3-12(13)10-15)22-11-18(26)20(27)16-5-2-6-17-19(16)24-21(28)23-17;/h2,5-8,10,14,18,22,25-26H,1,3-4,9,11H2,(H2,23,24,28);1H.
What are the key properties of 4-[2-hydroxy-3-[(2-hydroxy-6,7,8,9-tetrahydro-5H-benzo[7]annulen-6-yl)amino]propanoyl]-1,3-dihydrobenzimidazol-2-one;hydrochloride?
4-[2-hydroxy-3-[(2-hydroxy-6,7,8,9-tetrahydro-5H-benzo[7]annulen-6-yl)amino]propanoyl]-1,3-dihydrobenzimidazol-2-one;hydrochloride has a molecular weight of 417.89 g/mol, XLogP of 2.06, 5 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-hydroxy-3-[(2-hydroxy-6,7,8,9-tetrahydro-5H-benzo[7]annulen-6-yl)amino]propanoyl]-1,3-dihydrobenzimidazol-2-one;hydrochloride is sourced from PubChem (CID 70181881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).