3-[(E)-3-[4-(4-carbazol-9-ylbutyl)piperazin-1-yl]prop-1-enyl]phenol;hydrochloride

C29H34ClN3O — CID 44587349

IUPAC3-[(E)-3-[4-(4-carbazol-9-ylbutyl)piperazin-1-yl]prop-1-enyl]phenol;hydrochloride
SMILESCl.Oc1cccc(/C=C/CN2CCN(CCCCn3c4ccccc4c4ccccc43)CC2)c1
InChIInChI=1S/C29H33N3O.ClH/c33-25-11-7-9-24(23-25)10-8-17-31-21-19-30(20-22-31)16-5-6-18-32-28-14-3-1-12-26(28)27-13-2-4-15-29(27)32;/h1-4,7-15,23,33H,5-6,16-22H2;1H/b10-8+;
InChIKeyRJGLDTVJCUEUMH-VRTOBVRTSA-N
MW476.06 g/mol
LogP6.03
Rot. Bonds8

About 3-[(E)-3-[4-(4-carbazol-9-ylbutyl)piperazin-1-yl]prop-1-enyl]phenol;hydrochloride

3-[(E)-3-[4-(4-carbazol-9-ylbutyl)piperazin-1-yl]prop-1-enyl]phenol;hydrochloride (PubChem CID 44587349) has the molecular formula C29H34ClN3O and a molecular weight of 476.06 g/mol. Its IUPAC name is 3-[(E)-3-[4-(4-carbazol-9-ylbutyl)piperazin-1-yl]prop-1-enyl]phenol;hydrochloride.

Molecular Properties

Compound Name3-[(E)-3-[4-(4-carbazol-9-ylbutyl)piperazin-1-yl]prop-1-enyl]phenol;hydrochloride
PubChem CID44587349
Molecular FormulaC29H34ClN3O
Molecular Weight476.06 g/mol
Exact Mass475.24
IUPAC Name3-[(E)-3-[4-(4-carbazol-9-ylbutyl)piperazin-1-yl]prop-1-enyl]phenol;hydrochloride
SMILESCl.Oc1cccc(/C=C/CN2CCN(CCCCn3c4ccccc4c4ccccc43)CC2)c1
InChIInChI=1S/C29H33N3O.ClH/c33-25-11-7-9-24(23-25)10-8-17-31-21-19-30(20-22-31)16-5-6-18-32-28-14-3-1-12-26(28)27-13-2-4-15-29(27)32;/h1-4,7-15,23,33H,5-6,16-22H2;1H/b10-8+;
InChIKeyRJGLDTVJCUEUMH-VRTOBVRTSA-N
XLogP6.03
TPSA31.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.06
LogP ≤ 56.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[(E)-3-[4-(4-carbazol-9-ylbutyl)piperazin-1-yl]prop-1-enyl]phenol;hydrochloride?
The IUPAC name of 3-[(E)-3-[4-(4-carbazol-9-ylbutyl)piperazin-1-yl]prop-1-enyl]phenol;hydrochloride (CID 44587349) is 3-[(E)-3-[4-(4-carbazol-9-ylbutyl)piperazin-1-yl]prop-1-enyl]phenol;hydrochloride.
What is the SMILES notation for 3-[(E)-3-[4-(4-carbazol-9-ylbutyl)piperazin-1-yl]prop-1-enyl]phenol;hydrochloride?
The canonical SMILES for 3-[(E)-3-[4-(4-carbazol-9-ylbutyl)piperazin-1-yl]prop-1-enyl]phenol;hydrochloride is Cl.Oc1cccc(/C=C/CN2CCN(CCCCn3c4ccccc4c4ccccc43)CC2)c1.
What is the InChIKey of 3-[(E)-3-[4-(4-carbazol-9-ylbutyl)piperazin-1-yl]prop-1-enyl]phenol;hydrochloride?
The InChIKey is RJGLDTVJCUEUMH-VRTOBVRTSA-N. The full InChI is InChI=1S/C29H33N3O.ClH/c33-25-11-7-9-24(23-25)10-8-17-31-21-19-30(20-22-31)16-5-6-18-32-28-14-3-1-12-26(28)27-13-2-4-15-29(27)32;/h1-4,7-15,23,33H,5-6,16-22H2;1H/b10-8+;.
What are the key properties of 3-[(E)-3-[4-(4-carbazol-9-ylbutyl)piperazin-1-yl]prop-1-enyl]phenol;hydrochloride?
3-[(E)-3-[4-(4-carbazol-9-ylbutyl)piperazin-1-yl]prop-1-enyl]phenol;hydrochloride has a molecular weight of 476.06 g/mol, XLogP of 6.03, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(E)-3-[4-(4-carbazol-9-ylbutyl)piperazin-1-yl]prop-1-enyl]phenol;hydrochloride is sourced from PubChem (CID 44587349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).