[1-[4-[(E)-2-[3-chloro-5-(imidazol-1-ylmethyl)phenyl]ethenyl]phenyl]piperidin-4-yl]carbamic acid

C24H25ClN4O2 — CID 121481884

IUPAC[1-[4-[(E)-2-[3-chloro-5-(imidazol-1-ylmethyl)phenyl]ethenyl]phenyl]piperidin-4-yl]carbamic acid
SMILESO=C(O)NC1CCN(c2ccc(/C=C/c3cc(Cl)cc(Cn4ccnc4)c3)cc2)CC1
InChIInChI=1S/C24H25ClN4O2/c25-21-14-19(13-20(15-21)16-28-12-9-26-17-28)2-1-18-3-5-23(6-4-18)29-10-7-22(8-11-29)27-24(30)31/h1-6,9,12-15,17,22,27H,7-8,10-11,16H2,(H,30,31)/b2-1+
InChIKeyXTCHCNZKQVOKKQ-OWOJBTEDSA-N
MW436.94 g/mol
LogP4.99
Rot. Bonds6

About [1-[4-[(E)-2-[3-chloro-5-(imidazol-1-ylmethyl)phenyl]ethenyl]phenyl]piperidin-4-yl]carbamic acid

[1-[4-[(E)-2-[3-chloro-5-(imidazol-1-ylmethyl)phenyl]ethenyl]phenyl]piperidin-4-yl]carbamic acid (PubChem CID 121481884) has the molecular formula C24H25ClN4O2 and a molecular weight of 436.94 g/mol. Its IUPAC name is [1-[4-[(E)-2-[3-chloro-5-(imidazol-1-ylmethyl)phenyl]ethenyl]phenyl]piperidin-4-yl]carbamic acid.

Molecular Properties

Compound Name[1-[4-[(E)-2-[3-chloro-5-(imidazol-1-ylmethyl)phenyl]ethenyl]phenyl]piperidin-4-yl]carbamic acid
PubChem CID121481884
Molecular FormulaC24H25ClN4O2
Molecular Weight436.94 g/mol
Exact Mass436.17
IUPAC Name[1-[4-[(E)-2-[3-chloro-5-(imidazol-1-ylmethyl)phenyl]ethenyl]phenyl]piperidin-4-yl]carbamic acid
SMILESO=C(O)NC1CCN(c2ccc(/C=C/c3cc(Cl)cc(Cn4ccnc4)c3)cc2)CC1
InChIInChI=1S/C24H25ClN4O2/c25-21-14-19(13-20(15-21)16-28-12-9-26-17-28)2-1-18-3-5-23(6-4-18)29-10-7-22(8-11-29)27-24(30)31/h1-6,9,12-15,17,22,27H,7-8,10-11,16H2,(H,30,31)/b2-1+
InChIKeyXTCHCNZKQVOKKQ-OWOJBTEDSA-N
XLogP4.99
TPSA70.39 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.94
LogP ≤ 54.99
H-Bond Donors ≤ 52
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]piperidin-4-yl]carbamic acid?
The IUPAC name of [1-[4-[(E)-2-[3-chloro-5-(imidazol-1-ylmethyl)phenyl]ethenyl]phenyl]piperidin-4-yl]carbamic acid (CID 121481884) is [1-[4-[(E)-2-[3-chloro-5-(imidazol-1-ylmethyl)phenyl]ethenyl]phenyl]piperidin-4-yl]carbamic acid.
What is the SMILES notation for [1-[4-[(E)-2-[3-chloro-5-(imidazol-1-ylmethyl)phenyl]ethenyl]phenyl]piperidin-4-yl]carbamic acid?
The canonical SMILES for [1-[4-[(E)-2-[3-chloro-5-(imidazol-1-ylmethyl)phenyl]ethenyl]phenyl]piperidin-4-yl]carbamic acid is O=C(O)NC1CCN(c2ccc(/C=C/c3cc(Cl)cc(Cn4ccnc4)c3)cc2)CC1.
What is the InChIKey of [1-[4-[(E)-2-[3-chloro-5-(imidazol-1-ylmethyl)phenyl]ethenyl]phenyl]piperidin-4-yl]carbamic acid?
The InChIKey is XTCHCNZKQVOKKQ-OWOJBTEDSA-N. The full InChI is InChI=1S/C24H25ClN4O2/c25-21-14-19(13-20(15-21)16-28-12-9-26-17-28)2-1-18-3-5-23(6-4-18)29-10-7-22(8-11-29)27-24(30)31/h1-6,9,12-15,17,22,27H,7-8,10-11,16H2,(H,30,31)/b2-1+.
What are the key properties of [1-[4-[(E)-2-[3-chloro-5-(imidazol-1-ylmethyl)phenyl]ethenyl]phenyl]piperidin-4-yl]carbamic acid?
[1-[4-[(E)-2-[3-chloro-5-(imidazol-1-ylmethyl)phenyl]ethenyl]phenyl]piperidin-4-yl]carbamic acid has a molecular weight of 436.94 g/mol, XLogP of 4.99, 6 rotatable bonds, 2 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]piperidin-4-yl]carbamic acid is sourced from PubChem (CID 121481884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).