4-benzhydryl-N,N-diethylpiperazin-4-ium-1-carboxamide

C22H30N3O+ — CID 4228452

IUPAC4-benzhydryl-N,N-diethylpiperazin-4-ium-1-carboxamide
SMILESCCN(CC)C(=O)N1CC[NH+](C(c2ccccc2)c2ccccc2)CC1
InChIInChI=1S/C22H29N3O/c1-3-23(4-2)22(26)25-17-15-24(16-18-25)21(19-11-7-5-8-12-19)20-13-9-6-10-14-20/h5-14,21H,3-4,15-18H2,1-2H3/p+1
InChIKeyVFMPQJVAYSPQCF-UHFFFAOYSA-O
MW352.50 g/mol
LogP2.44
Rot. Bonds5

About 4-benzhydryl-N,N-diethylpiperazin-4-ium-1-carboxamide

4-benzhydryl-N,N-diethylpiperazin-4-ium-1-carboxamide (PubChem CID 4228452) has the molecular formula C22H30N3O+ and a molecular weight of 352.50 g/mol. Its IUPAC name is 4-benzhydryl-N,N-diethylpiperazin-4-ium-1-carboxamide.

Molecular Properties

Compound Name4-benzhydryl-N,N-diethylpiperazin-4-ium-1-carboxamide
PubChem CID4228452
Molecular FormulaC22H30N3O+
Molecular Weight352.50 g/mol
Exact Mass352.24
IUPAC Name4-benzhydryl-N,N-diethylpiperazin-4-ium-1-carboxamide
SMILESCCN(CC)C(=O)N1CC[NH+](C(c2ccccc2)c2ccccc2)CC1
InChIInChI=1S/C22H29N3O/c1-3-23(4-2)22(26)25-17-15-24(16-18-25)21(19-11-7-5-8-12-19)20-13-9-6-10-14-20/h5-14,21H,3-4,15-18H2,1-2H3/p+1
InChIKeyVFMPQJVAYSPQCF-UHFFFAOYSA-O
XLogP2.44
TPSA27.99 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.50
LogP ≤ 52.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

1-(4-benzhydrylpiperazin-4-ium-1-yl)-2-phenylethanone
CID 6988523
3-(4-benzhydrylpiperazin-4-ium-1-yl)-3-oxopropanoate
CID 2051404
1-(4-benzhydrylpiperazin-4-ium-1-yl)-4-phenylbutan-1-one
CID 7348933
methyl (2S,3S)-2-[(4-benzhydrylpiperazin-4-ium-1-carbonyl)amino]-3-methylpentanoate
CID 7646734
N,N-diethyl-1,2,4,5-tetrahydro-3-benzazepine-3-carboxamide
CID 113237086
(4-benzhydrylpiperazin-4-ium-1-yl)-(1,5-dimethylpyrazol-3-yl)methanone
CID 7221591
(4-benzhydrylpiperazin-4-ium-1-yl)-(5-methylthiophen-2-yl)methanone
CID 6989243
N-[2-(4-benzhydrylpiperazin-4-ium-1-yl)-2-oxoethyl]-2-phenylacetamide
CID 7472809
N-benzyl-N,4-diethylpiperazine-1-carboxamide
CID 108988476
(4-benzhydrylpiperazin-4-ium-1-yl)-(2-ethoxyphenyl)methanethione
CID 7478968
(4-benzhydrylpiperazin-4-ium-1-yl)-(1-methylpyrazol-4-yl)methanone
CID 9041253
(4-benzhydrylpiperazin-4-ium-1-yl)-(4-ethyl-2-methylfuro[3,2-b]pyrrol-5-yl)methanone
CID 7112880

Frequently Asked Questions

What is the IUPAC name of 4-benzhydryl-N,N-diethylpiperazin-4-ium-1-carboxamide?
The IUPAC name of 4-benzhydryl-N,N-diethylpiperazin-4-ium-1-carboxamide (CID 4228452) is 4-benzhydryl-N,N-diethylpiperazin-4-ium-1-carboxamide.
What is the SMILES notation for 4-benzhydryl-N,N-diethylpiperazin-4-ium-1-carboxamide?
The canonical SMILES for 4-benzhydryl-N,N-diethylpiperazin-4-ium-1-carboxamide is CCN(CC)C(=O)N1CC[NH+](C(c2ccccc2)c2ccccc2)CC1.
What is the InChIKey of 4-benzhydryl-N,N-diethylpiperazin-4-ium-1-carboxamide?
The InChIKey is VFMPQJVAYSPQCF-UHFFFAOYSA-O. The full InChI is InChI=1S/C22H29N3O/c1-3-23(4-2)22(26)25-17-15-24(16-18-25)21(19-11-7-5-8-12-19)20-13-9-6-10-14-20/h5-14,21H,3-4,15-18H2,1-2H3/p+1.
What are the key properties of 4-benzhydryl-N,N-diethylpiperazin-4-ium-1-carboxamide?
4-benzhydryl-N,N-diethylpiperazin-4-ium-1-carboxamide has a molecular weight of 352.50 g/mol, XLogP of 2.44, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-benzhydryl-N,N-diethylpiperazin-4-ium-1-carboxamide is sourced from PubChem (CID 4228452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).