1-[4-[(E)-2-[3-chloro-5-(imidazol-1-ylmethyl)phenyl]ethenyl]phenyl]piperidin-4-amine;hydrochloride

C23H26Cl2N4 — CID 121481893

IUPAC1-[4-[(E)-2-[3-chloro-5-(imidazol-1-ylmethyl)phenyl]ethenyl]phenyl]piperidin-4-amine;hydrochloride
SMILESCl.NC1CCN(c2ccc(/C=C/c3cc(Cl)cc(Cn4ccnc4)c3)cc2)CC1
InChIInChI=1S/C23H25ClN4.ClH/c24-21-14-19(13-20(15-21)16-27-12-9-26-17-27)2-1-18-3-5-23(6-4-18)28-10-7-22(25)8-11-28;/h1-6,9,12-15,17,22H,7-8,10-11,16,25H2;1H/b2-1+;
InChIKeyMJSSPPCFCXRPGT-TYYBGVCCSA-N
MW429.40 g/mol
LogP5.10
Rot. Bonds5

About 1-[4-[(E)-2-[3-chloro-5-(imidazol-1-ylmethyl)phenyl]ethenyl]phenyl]piperidin-4-amine;hydrochloride

1-[4-[(E)-2-[3-chloro-5-(imidazol-1-ylmethyl)phenyl]ethenyl]phenyl]piperidin-4-amine;hydrochloride (PubChem CID 121481893) has the molecular formula C23H26Cl2N4 and a molecular weight of 429.40 g/mol. Its IUPAC name is 1-[4-[(E)-2-[3-chloro-5-(imidazol-1-ylmethyl)phenyl]ethenyl]phenyl]piperidin-4-amine;hydrochloride.

Molecular Properties

Compound Name1-[4-[(E)-2-[3-chloro-5-(imidazol-1-ylmethyl)phenyl]ethenyl]phenyl]piperidin-4-amine;hydrochloride
PubChem CID121481893
Molecular FormulaC23H26Cl2N4
Molecular Weight429.40 g/mol
Exact Mass428.15
IUPAC Name1-[4-[(E)-2-[3-chloro-5-(imidazol-1-ylmethyl)phenyl]ethenyl]phenyl]piperidin-4-amine;hydrochloride
SMILESCl.NC1CCN(c2ccc(/C=C/c3cc(Cl)cc(Cn4ccnc4)c3)cc2)CC1
InChIInChI=1S/C23H25ClN4.ClH/c24-21-14-19(13-20(15-21)16-27-12-9-26-17-27)2-1-18-3-5-23(6-4-18)28-10-7-22(25)8-11-28;/h1-6,9,12-15,17,22H,7-8,10-11,16,25H2;1H/b2-1+;
InChIKeyMJSSPPCFCXRPGT-TYYBGVCCSA-N
XLogP5.10
TPSA47.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500429.40
LogP ≤ 55.10
H-Bond Donors ≤ 51
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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Related Compounds

[1-[4-[(E)-2-[3-chloro-5-(imidazol-1-ylmethyl)phenyl]ethenyl]phenyl]piperidin-4-yl]carbamic acid
CID 121481884
1-[4-[(E)-2-[3-chloro-5-(imidazol-1-ylmethyl)phenyl]ethenyl]phenyl]-4-(3-chloropropylsulfonyl)piperazine
CID 122439258
3-[[4-[4-[2-[3-chloro-5-(imidazol-1-ylmethyl)phenyl]ethenyl]phenyl]piperazin-1-yl]methyl]benzonitrile
CID 123172480
[4-[4-[(E)-2-[3-chloro-5-(imidazol-1-ylmethyl)phenyl]ethenyl]phenyl]piperazin-1-yl]-(3-nitrophenyl)methanone
CID 122439251
1-[4-[2-[3-chloro-5-(imidazol-1-ylmethyl)phenyl]ethenyl]phenyl]-4-[3-(trifluoromethoxy)phenyl]sulfanylpiperazine
CID 123460160
(E)-4-[4-(imidazol-1-ylmethyl)phenyl]but-3-en-1-ol
CID 70049349
1-[4-(imidazol-1-ylmethyl)phenyl]azetidine-3-carboxylic acid
CID 166452538
sodium;hydride;(E)-3-[4-(imidazol-1-ylmethyl)phenyl]prop-2-enoic acid
CID 173012997
1-[[5-[4-(imidazol-1-ylmethyl)phenyl]pyrazin-2-yl]methyl]pyrrolidin-3-amine
CID 167945754
1-[4-(3-chloroprop-1-enyl)phenyl]piperidin-4-ol
CID 169478400
4-(imidazol-1-ylmethyl)-N-[(1S)-1-[4-(4-methylpiperidin-1-yl)phenyl]ethyl]benzamide
CID 94013658
[4-(4-aminopiperidin-1-yl)phenyl]methanol
CID 124707256

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(E)-2-[3-chloro-5-(imidazol-1-ylmethyl)phenyl]ethenyl]phenyl]piperidin-4-amine;hydrochloride?
The IUPAC name of 1-[4-[(E)-2-[3-chloro-5-(imidazol-1-ylmethyl)phenyl]ethenyl]phenyl]piperidin-4-amine;hydrochloride (CID 121481893) is 1-[4-[(E)-2-[3-chloro-5-(imidazol-1-ylmethyl)phenyl]ethenyl]phenyl]piperidin-4-amine;hydrochloride.
What is the SMILES notation for 1-[4-[(E)-2-[3-chloro-5-(imidazol-1-ylmethyl)phenyl]ethenyl]phenyl]piperidin-4-amine;hydrochloride?
The canonical SMILES for 1-[4-[(E)-2-[3-chloro-5-(imidazol-1-ylmethyl)phenyl]ethenyl]phenyl]piperidin-4-amine;hydrochloride is Cl.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-amine;hydrochloride?
The InChIKey is MJSSPPCFCXRPGT-TYYBGVCCSA-N. The full InChI is InChI=1S/C23H25ClN4.ClH/c24-21-14-19(13-20(15-21)16-27-12-9-26-17-27)2-1-18-3-5-23(6-4-18)28-10-7-22(25)8-11-28;/h1-6,9,12-15,17,22H,7-8,10-11,16,25H2;1H/b2-1+;.
What are the key properties of 1-[4-[(E)-2-[3-chloro-5-(imidazol-1-ylmethyl)phenyl]ethenyl]phenyl]piperidin-4-amine;hydrochloride?
1-[4-[(E)-2-[3-chloro-5-(imidazol-1-ylmethyl)phenyl]ethenyl]phenyl]piperidin-4-amine;hydrochloride has a molecular weight of 429.40 g/mol, XLogP of 5.10, 5 rotatable bonds, 1 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-amine;hydrochloride is sourced from PubChem (CID 121481893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).