N-[2-(4-benzhydrylpiperazin-1-yl)ethyl]-4-chloro-2-[2-(dimethylamino)-2-oxoethoxy]benzamide

C30H35ClN4O3 — CID 18536221

IUPACN-[2-(4-benzhydrylpiperazin-1-yl)ethyl]-4-chloro-2-[2-(dimethylamino)-2-oxoethoxy]benzamide
SMILESCN(C)C(=O)COc1cc(Cl)ccc1C(=O)NCCN1CCN(C(c2ccccc2)c2ccccc2)CC1
InChIInChI=1S/C30H35ClN4O3/c1-33(2)28(36)22-38-27-21-25(31)13-14-26(27)30(37)32-15-16-34-17-19-35(20-18-34)29(23-9-5-3-6-10-23)24-11-7-4-8-12-24/h3-14,21,29H,15-20,22H2,1-2H3,(H,32,37)
InChIKeyOADCCLBBYAOGPH-UHFFFAOYSA-N
MW535.09 g/mol
LogP3.94
Rot. Bonds10

About N-[2-(4-benzhydrylpiperazin-1-yl)ethyl]-4-chloro-2-[2-(dimethylamino)-2-oxoethoxy]benzamide

N-[2-(4-benzhydrylpiperazin-1-yl)ethyl]-4-chloro-2-[2-(dimethylamino)-2-oxoethoxy]benzamide (PubChem CID 18536221) has the molecular formula C30H35ClN4O3 and a molecular weight of 535.09 g/mol. Its IUPAC name is N-[2-(4-benzhydrylpiperazin-1-yl)ethyl]-4-chloro-2-[2-(dimethylamino)-2-oxoethoxy]benzamide.

Molecular Properties

Compound NameN-[2-(4-benzhydrylpiperazin-1-yl)ethyl]-4-chloro-2-[2-(dimethylamino)-2-oxoethoxy]benzamide
PubChem CID18536221
Molecular FormulaC30H35ClN4O3
Molecular Weight535.09 g/mol
Exact Mass534.24
IUPAC NameN-[2-(4-benzhydrylpiperazin-1-yl)ethyl]-4-chloro-2-[2-(dimethylamino)-2-oxoethoxy]benzamide
SMILESCN(C)C(=O)COc1cc(Cl)ccc1C(=O)NCCN1CCN(C(c2ccccc2)c2ccccc2)CC1
InChIInChI=1S/C30H35ClN4O3/c1-33(2)28(36)22-38-27-21-25(31)13-14-26(27)30(37)32-15-16-34-17-19-35(20-18-34)29(23-9-5-3-6-10-23)24-11-7-4-8-12-24/h3-14,21,29H,15-20,22H2,1-2H3,(H,32,37)
InChIKeyOADCCLBBYAOGPH-UHFFFAOYSA-N
XLogP3.94
TPSA65.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500535.09
LogP ≤ 53.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-chloro-N-[2-[4-[1-(4-chlorophenyl)ethyl]piperazin-1-yl]ethyl]-2-[2-(dimethylamino)-2-oxoethoxy]benzamide;hydrochloride
CID 18536244
4-chloro-2-[2-(dimethylamino)-2-oxoethoxy]-N-[2-[4-[(2,4,5-trifluorophenyl)methyl]piperazin-1-yl]ethyl]benzamide
CID 18536218
4-chloro-N-[2-[4-(3,4-dichlorobenzoyl)piperazin-1-yl]ethyl]-2-[2-(dimethylamino)-2-oxoethoxy]benzamide;hydrochloride
CID 22322261
N-[2-[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]ethyl]pyridine-4-carboxamide
CID 127026232
2-(4-benzhydrylpiperazin-1-yl)-N,N-dimethylacetamide
CID 1439299
4-chloro-2-ethoxy-N-[3-(4-hydroxypiperidin-1-yl)propyl]benzamide
CID 110007287
methyl 2-[[2-[5-chloro-2-[2-[4-[(3,4-dichlorophenyl)methyl]piperazin-1-yl]ethylcarbamoyl]phenoxy]acetyl]amino]acetate
CID 18536224
methyl 2-[2-[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]ethoxy]acetate
CID 608480
1-(4-benzhydrylpiperazin-1-yl)-2-(4-chloro-2-methylphenoxy)ethanone
CID 4186443
2-[2-[4-[(R)-(3-chlorophenyl)-phenylmethyl]piperazin-1-yl]ethoxy]acetic acid
CID 76968869
N-[2-[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]ethyl]-5-(4-hydroxy-3,5-dimethoxyphenyl)penta-2,4-dienamide
CID 154122262
5-chloro-2-fluoro-N-[2-(4-phenylpiperazin-1-yl)ethyl]benzamide
CID 38756062

Frequently Asked Questions

What is the IUPAC name of N-[2-(4-benzhydrylpiperazin-1-yl)ethyl]-4-chloro-2-[2-(dimethylamino)-2-oxoethoxy]benzamide?
The IUPAC name of N-[2-(4-benzhydrylpiperazin-1-yl)ethyl]-4-chloro-2-[2-(dimethylamino)-2-oxoethoxy]benzamide (CID 18536221) is N-[2-(4-benzhydrylpiperazin-1-yl)ethyl]-4-chloro-2-[2-(dimethylamino)-2-oxoethoxy]benzamide.
What is the SMILES notation for N-[2-(4-benzhydrylpiperazin-1-yl)ethyl]-4-chloro-2-[2-(dimethylamino)-2-oxoethoxy]benzamide?
The canonical SMILES for N-[2-(4-benzhydrylpiperazin-1-yl)ethyl]-4-chloro-2-[2-(dimethylamino)-2-oxoethoxy]benzamide is CN(C)C(=O)COc1cc(Cl)ccc1C(=O)NCCN1CCN(C(c2ccccc2)c2ccccc2)CC1.
What is the InChIKey of N-[2-(4-benzhydrylpiperazin-1-yl)ethyl]-4-chloro-2-[2-(dimethylamino)-2-oxoethoxy]benzamide?
The InChIKey is OADCCLBBYAOGPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35ClN4O3/c1-33(2)28(36)22-38-27-21-25(31)13-14-26(27)30(37)32-15-16-34-17-19-35(20-18-34)29(23-9-5-3-6-10-23)24-11-7-4-8-12-24/h3-14,21,29H,15-20,22H2,1-2H3,(H,32,37).
What are the key properties of N-[2-(4-benzhydrylpiperazin-1-yl)ethyl]-4-chloro-2-[2-(dimethylamino)-2-oxoethoxy]benzamide?
N-[2-(4-benzhydrylpiperazin-1-yl)ethyl]-4-chloro-2-[2-(dimethylamino)-2-oxoethoxy]benzamide has a molecular weight of 535.09 g/mol, XLogP of 3.94, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-benzhydrylpiperazin-1-yl)ethyl]-4-chloro-2-[2-(dimethylamino)-2-oxoethoxy]benzamide is sourced from PubChem (CID 18536221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).