1-[4-[(E)-2-[3-chloro-5-(imidazol-1-ylmethyl)phenyl]ethenyl]phenyl]-4-(cyclopropylmethyl)piperazine

C26H29ClN4 — CID 121481877

IUPAC1-[4-[(E)-2-[3-chloro-5-(imidazol-1-ylmethyl)phenyl]ethenyl]phenyl]-4-(cyclopropylmethyl)piperazine
SMILESClc1cc(/C=C/c2ccc(N3CCN(CC4CC4)CC3)cc2)cc(Cn2ccnc2)c1
InChIInChI=1S/C26H29ClN4/c27-25-16-23(15-24(17-25)19-30-10-9-28-20-30)4-1-21-5-7-26(8-6-21)31-13-11-29(12-14-31)18-22-2-3-22/h1,4-10,15-17,20,22H,2-3,11-14,18-19H2/b4-1+
InChIKeyMXEGCVIDOQGULP-DAFODLJHSA-N
MW433.00 g/mol
LogP5.29
Rot. Bonds7

About 1-[4-[(E)-2-[3-chloro-5-(imidazol-1-ylmethyl)phenyl]ethenyl]phenyl]-4-(cyclopropylmethyl)piperazine

1-[4-[(E)-2-[3-chloro-5-(imidazol-1-ylmethyl)phenyl]ethenyl]phenyl]-4-(cyclopropylmethyl)piperazine (PubChem CID 121481877) has the molecular formula C26H29ClN4 and a molecular weight of 433.00 g/mol. Its IUPAC name is 1-[4-[(E)-2-[3-chloro-5-(imidazol-1-ylmethyl)phenyl]ethenyl]phenyl]-4-(cyclopropylmethyl)piperazine.

Molecular Properties

Compound Name1-[4-[(E)-2-[3-chloro-5-(imidazol-1-ylmethyl)phenyl]ethenyl]phenyl]-4-(cyclopropylmethyl)piperazine
PubChem CID121481877
Molecular FormulaC26H29ClN4
Molecular Weight433.00 g/mol
Exact Mass432.21
IUPAC Name1-[4-[(E)-2-[3-chloro-5-(imidazol-1-ylmethyl)phenyl]ethenyl]phenyl]-4-(cyclopropylmethyl)piperazine
SMILESClc1cc(/C=C/c2ccc(N3CCN(CC4CC4)CC3)cc2)cc(Cn2ccnc2)c1
InChIInChI=1S/C26H29ClN4/c27-25-16-23(15-24(17-25)19-30-10-9-28-20-30)4-1-21-5-7-26(8-6-21)31-13-11-29(12-14-31)18-22-2-3-22/h1,4-10,15-17,20,22H,2-3,11-14,18-19H2/b4-1+
InChIKeyMXEGCVIDOQGULP-DAFODLJHSA-N
XLogP5.29
TPSA24.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500433.00
LogP ≤ 55.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[(E)-2-[3-chloro-5-(imidazol-1-ylmethyl)phenyl]ethenyl]phenyl]-4-(cyclopropylmethyl)piperazine?
The IUPAC name of 1-[4-[(E)-2-[3-chloro-5-(imidazol-1-ylmethyl)phenyl]ethenyl]phenyl]-4-(cyclopropylmethyl)piperazine (CID 121481877) is 1-[4-[(E)-2-[3-chloro-5-(imidazol-1-ylmethyl)phenyl]ethenyl]phenyl]-4-(cyclopropylmethyl)piperazine.
What is the SMILES notation for 1-[4-[(E)-2-[3-chloro-5-(imidazol-1-ylmethyl)phenyl]ethenyl]phenyl]-4-(cyclopropylmethyl)piperazine?
The canonical SMILES for 1-[4-[(E)-2-[3-chloro-5-(imidazol-1-ylmethyl)phenyl]ethenyl]phenyl]-4-(cyclopropylmethyl)piperazine is Clc1cc(/C=C/c2ccc(N3CCN(CC4CC4)CC3)cc2)cc(Cn2ccnc2)c1.
What is the InChIKey of 1-[4-[(E)-2-[3-chloro-5-(imidazol-1-ylmethyl)phenyl]ethenyl]phenyl]-4-(cyclopropylmethyl)piperazine?
The InChIKey is MXEGCVIDOQGULP-DAFODLJHSA-N. The full InChI is InChI=1S/C26H29ClN4/c27-25-16-23(15-24(17-25)19-30-10-9-28-20-30)4-1-21-5-7-26(8-6-21)31-13-11-29(12-14-31)18-22-2-3-22/h1,4-10,15-17,20,22H,2-3,11-14,18-19H2/b4-1+.
What are the key properties of 1-[4-[(E)-2-[3-chloro-5-(imidazol-1-ylmethyl)phenyl]ethenyl]phenyl]-4-(cyclopropylmethyl)piperazine?
1-[4-[(E)-2-[3-chloro-5-(imidazol-1-ylmethyl)phenyl]ethenyl]phenyl]-4-(cyclopropylmethyl)piperazine has a molecular weight of 433.00 g/mol, XLogP of 5.29, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(E)-2-[3-chloro-5-(imidazol-1-ylmethyl)phenyl]ethenyl]phenyl]-4-(cyclopropylmethyl)piperazine is sourced from PubChem (CID 121481877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).