(4-benzhydrylpiperazin-4-ium-1-yl)-[(1S,2R)-2-phenylcyclopropyl]methanone

C27H29N2O+ — CID 6962398

IUPAC(4-benzhydrylpiperazin-4-ium-1-yl)-[(1S,2R)-2-phenylcyclopropyl]methanone
SMILESO=C([C@H]1C[C@H]1c1ccccc1)N1CC[NH+](C(c2ccccc2)c2ccccc2)CC1
InChIInChI=1S/C27H28N2O/c30-27(25-20-24(25)21-10-4-1-5-11-21)29-18-16-28(17-19-29)26(22-12-6-2-7-13-22)23-14-8-3-9-15-23/h1-15,24-26H,16-20H2/p+1/t24-,25-/m0/s1
InChIKeyXHQJYSCHUQBXDN-DQEYMECFSA-O
MW397.54 g/mol
LogP3.31
Rot. Bonds5

About (4-benzhydrylpiperazin-4-ium-1-yl)-[(1S,2R)-2-phenylcyclopropyl]methanone

(4-benzhydrylpiperazin-4-ium-1-yl)-[(1S,2R)-2-phenylcyclopropyl]methanone (PubChem CID 6962398) has the molecular formula C27H29N2O+ and a molecular weight of 397.54 g/mol. Its IUPAC name is (4-benzhydrylpiperazin-4-ium-1-yl)-[(1S,2R)-2-phenylcyclopropyl]methanone.

Molecular Properties

Compound Name(4-benzhydrylpiperazin-4-ium-1-yl)-[(1S,2R)-2-phenylcyclopropyl]methanone
PubChem CID6962398
Molecular FormulaC27H29N2O+
Molecular Weight397.54 g/mol
Exact Mass397.23
IUPAC Name(4-benzhydrylpiperazin-4-ium-1-yl)-[(1S,2R)-2-phenylcyclopropyl]methanone
SMILESO=C([C@H]1C[C@H]1c1ccccc1)N1CC[NH+](C(c2ccccc2)c2ccccc2)CC1
InChIInChI=1S/C27H28N2O/c30-27(25-20-24(25)21-10-4-1-5-11-21)29-18-16-28(17-19-29)26(22-12-6-2-7-13-22)23-14-8-3-9-15-23/h1-15,24-26H,16-20H2/p+1/t24-,25-/m0/s1
InChIKeyXHQJYSCHUQBXDN-DQEYMECFSA-O
XLogP3.31
TPSA24.75 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.54
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

[(1S,2S)-2-phenylcyclopropyl]-piperazin-1-ylmethanone
CID 51893718
(4-benzhydrylpiperazin-4-ium-1-yl)-[(2S)-oxolan-2-yl]methanone
CID 7762308
[4-(1-aminoethyl)piperidin-1-yl]-(2-phenylcyclopropyl)methanone
CID 81478205
(4-benzhydrylpiperazin-4-ium-1-yl)-(9H-xanthen-9-yl)methanone chloride
CID 44660412
2-[1-(2-phenylcyclopropanecarbonyl)piperidin-4-yl]acetic acid
CID 81368111
1-(4-benzhydrylpiperazin-4-ium-1-yl)-2-phenylethanone
CID 6988523
1-[(3R)-3-(4-benzhydrylpiperazin-4-ium-1-carbonyl)piperidin-1-yl]ethanone
CID 9041261
1-[(3S)-3-(4-benzhydrylpiperazin-4-ium-1-carbonyl)piperidin-1-yl]ethanone
CID 9041257
(2-phenylcyclopropyl)-(3-phenylpyrrolidin-1-yl)methanone;hydrochloride
CID 5331349
3-(4-benzhydrylpiperazin-4-ium-1-yl)-3-oxopropanoate
CID 2051404
[4-(2-methylsulfonylethyl)piperazin-1-yl]-(2-phenylcyclopropyl)methanone
CID 110281141
(3-hydroxypiperidin-1-yl)-(2-phenylcyclopropyl)methanone
CID 78971302

Frequently Asked Questions

What is the IUPAC name of (4-benzhydrylpiperazin-4-ium-1-yl)-[(1S,2R)-2-phenylcyclopropyl]methanone?
The IUPAC name of (4-benzhydrylpiperazin-4-ium-1-yl)-[(1S,2R)-2-phenylcyclopropyl]methanone (CID 6962398) is (4-benzhydrylpiperazin-4-ium-1-yl)-[(1S,2R)-2-phenylcyclopropyl]methanone.
What is the SMILES notation for (4-benzhydrylpiperazin-4-ium-1-yl)-[(1S,2R)-2-phenylcyclopropyl]methanone?
The canonical SMILES for (4-benzhydrylpiperazin-4-ium-1-yl)-[(1S,2R)-2-phenylcyclopropyl]methanone is O=C([C@H]1C[C@H]1c1ccccc1)N1CC[NH+](C(c2ccccc2)c2ccccc2)CC1.
What is the InChIKey of (4-benzhydrylpiperazin-4-ium-1-yl)-[(1S,2R)-2-phenylcyclopropyl]methanone?
The InChIKey is XHQJYSCHUQBXDN-DQEYMECFSA-O. The full InChI is InChI=1S/C27H28N2O/c30-27(25-20-24(25)21-10-4-1-5-11-21)29-18-16-28(17-19-29)26(22-12-6-2-7-13-22)23-14-8-3-9-15-23/h1-15,24-26H,16-20H2/p+1/t24-,25-/m0/s1.
What are the key properties of (4-benzhydrylpiperazin-4-ium-1-yl)-[(1S,2R)-2-phenylcyclopropyl]methanone?
(4-benzhydrylpiperazin-4-ium-1-yl)-[(1S,2R)-2-phenylcyclopropyl]methanone has a molecular weight of 397.54 g/mol, XLogP of 3.31, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (4-benzhydrylpiperazin-4-ium-1-yl)-[(1S,2R)-2-phenylcyclopropyl]methanone is sourced from PubChem (CID 6962398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).