N-(2-aminoethyl)-6-[(2R)-4-(2,4-dichlorobenzoyl)-2-ethylpiperazin-1-yl]-2-ethoxy-3-phenylbenzamide

C30H34Cl2N4O3 — CID 175107956

IUPACN-(2-aminoethyl)-6-[(2R)-4-(2,4-dichlorobenzoyl)-2-ethylpiperazin-1-yl]-2-ethoxy-3-phenylbenzamide
SMILESCCOc1c(-c2ccccc2)ccc(N2CCN(C(=O)c3ccc(Cl)cc3Cl)C[C@H]2CC)c1C(=O)NCCN
InChIInChI=1S/C30H34Cl2N4O3/c1-3-22-19-35(30(38)24-11-10-21(31)18-25(24)32)16-17-36(22)26-13-12-23(20-8-6-5-7-9-20)28(39-4-2)27(26)29(37)34-15-14-33/h5-13,18,22H,3-4,14-17,19,33H2,1-2H3,(H,34,37)/t22-/m1/s1
InChIKeyKUNWAXFEAUOZAX-JOCHJYFZSA-N
MW569.53 g/mol
LogP5.49
Rot. Bonds9

About N-(2-aminoethyl)-6-[(2R)-4-(2,4-dichlorobenzoyl)-2-ethylpiperazin-1-yl]-2-ethoxy-3-phenylbenzamide

N-(2-aminoethyl)-6-[(2R)-4-(2,4-dichlorobenzoyl)-2-ethylpiperazin-1-yl]-2-ethoxy-3-phenylbenzamide (PubChem CID 175107956) has the molecular formula C30H34Cl2N4O3 and a molecular weight of 569.53 g/mol. Its IUPAC name is N-(2-aminoethyl)-6-[(2R)-4-(2,4-dichlorobenzoyl)-2-ethylpiperazin-1-yl]-2-ethoxy-3-phenylbenzamide.

Molecular Properties

Compound NameN-(2-aminoethyl)-6-[(2R)-4-(2,4-dichlorobenzoyl)-2-ethylpiperazin-1-yl]-2-ethoxy-3-phenylbenzamide
PubChem CID175107956
Molecular FormulaC30H34Cl2N4O3
Molecular Weight569.53 g/mol
Exact Mass568.20
IUPAC NameN-(2-aminoethyl)-6-[(2R)-4-(2,4-dichlorobenzoyl)-2-ethylpiperazin-1-yl]-2-ethoxy-3-phenylbenzamide
SMILESCCOc1c(-c2ccccc2)ccc(N2CCN(C(=O)c3ccc(Cl)cc3Cl)C[C@H]2CC)c1C(=O)NCCN
InChIInChI=1S/C30H34Cl2N4O3/c1-3-22-19-35(30(38)24-11-10-21(31)18-25(24)32)16-17-36(22)26-13-12-23(20-8-6-5-7-9-20)28(39-4-2)27(26)29(37)34-15-14-33/h5-13,18,22H,3-4,14-17,19,33H2,1-2H3,(H,34,37)/t22-/m1/s1
InChIKeyKUNWAXFEAUOZAX-JOCHJYFZSA-N
XLogP5.49
TPSA87.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500569.53
LogP ≤ 55.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-(2-aminoethyl)-6-[4-[2-[4-(aminomethyl)phenyl]-4-fluorobenzoyl]-2-ethylpiperazin-1-yl]-2-ethoxy-3-phenylbenzamide
CID 175106109
N-(2-aminoethyl)-2-[(2R)-4-(2,4-dichlorobenzoyl)-2-ethylpiperazin-1-yl]-5-(2-ethoxyphenyl)benzamide
CID 146361589
N-(2-aminoethyl)-2-[(2R)-4-[2-chloro-4-(trifluoromethyl)benzoyl]-2-ethylpiperazin-1-yl]-5-(2-hydroxyphenyl)benzamide
CID 146361605
N-(2-aminoethyl)-2-[(2R)-4-[2-chloro-4-(trifluoromethyl)benzoyl]-2-ethylpiperazin-1-yl]-5-(2-propylphenyl)benzamide
CID 146361603
azane;[4-chloro-2-(trifluoromethyl)phenyl]-[(3R)-3-ethyl-4-[3-(2-methoxyethoxy)-2-methyl-4-phenylphenyl]piperazin-1-yl]methanone
CID 175100297
N-(2-aminoethyl)-2-[(2R)-4-(4-chloro-2-cyanobenzoyl)-2-ethylpiperazin-1-yl]-5-(2-ethoxy-3-pyridinyl)benzamide
CID 146361676
N-(2-aminoethyl)-2-[(2R)-4-[2-[4-(aminomethyl)phenyl]-4-fluorobenzoyl]-2-ethylpiperazin-1-yl]-5-(2-ethoxyphenyl)benzamide
CID 146361597
6-[(2R)-4-[4-chloro-2-(difluoromethyl)benzoyl]-2-ethylpiperazin-1-yl]-N-[2-(dimethylamino)ethyl]-3-(2-ethoxy-3-pyridinyl)-2-fluorobenzamide
CID 146361512
6-[(2R)-4-[4-chloro-2-(trifluoromethyl)benzoyl]-2-ethylpiperazin-1-yl]-N-[2-(dimethylamino)ethyl]-3-(2-ethoxy-3-pyridinyl)-2-fluorobenzamide
CID 146361524
(2-chloro-4-methylphenyl)-[(3R)-4-[4-(2-ethoxyphenyl)-2-[(2-hydroxyethylamino)methyl]phenyl]-3-ethylpiperazin-1-yl]methanone
CID 162009365
6-[(2R)-4-(4-chloro-2-ethoxybenzoyl)-2-ethylpiperazin-1-yl]-3-(2-ethoxy-3-pyridinyl)-2-fluoro-N-[2-(1H-imidazol-2-yl)ethyl]benzamide
CID 146361604
N-(2-aminoethyl)-5-(2-ethoxy-3-pyridinyl)-2-[(2R)-2-ethyl-4-(2-methoxy-4-methylbenzoyl)piperazin-1-yl]benzamide
CID 146361508

Frequently Asked Questions

What is the IUPAC name of N-(2-aminoethyl)-6-[(2R)-4-(2,4-dichlorobenzoyl)-2-ethylpiperazin-1-yl]-2-ethoxy-3-phenylbenzamide?
The IUPAC name of N-(2-aminoethyl)-6-[(2R)-4-(2,4-dichlorobenzoyl)-2-ethylpiperazin-1-yl]-2-ethoxy-3-phenylbenzamide (CID 175107956) is N-(2-aminoethyl)-6-[(2R)-4-(2,4-dichlorobenzoyl)-2-ethylpiperazin-1-yl]-2-ethoxy-3-phenylbenzamide.
What is the SMILES notation for N-(2-aminoethyl)-6-[(2R)-4-(2,4-dichlorobenzoyl)-2-ethylpiperazin-1-yl]-2-ethoxy-3-phenylbenzamide?
The canonical SMILES for N-(2-aminoethyl)-6-[(2R)-4-(2,4-dichlorobenzoyl)-2-ethylpiperazin-1-yl]-2-ethoxy-3-phenylbenzamide is CCOc1c(-c2ccccc2)ccc(N2CCN(C(=O)c3ccc(Cl)cc3Cl)C[C@H]2CC)c1C(=O)NCCN.
What is the InChIKey of N-(2-aminoethyl)-6-[(2R)-4-(2,4-dichlorobenzoyl)-2-ethylpiperazin-1-yl]-2-ethoxy-3-phenylbenzamide?
The InChIKey is KUNWAXFEAUOZAX-JOCHJYFZSA-N. The full InChI is InChI=1S/C30H34Cl2N4O3/c1-3-22-19-35(30(38)24-11-10-21(31)18-25(24)32)16-17-36(22)26-13-12-23(20-8-6-5-7-9-20)28(39-4-2)27(26)29(37)34-15-14-33/h5-13,18,22H,3-4,14-17,19,33H2,1-2H3,(H,34,37)/t22-/m1/s1.
What are the key properties of N-(2-aminoethyl)-6-[(2R)-4-(2,4-dichlorobenzoyl)-2-ethylpiperazin-1-yl]-2-ethoxy-3-phenylbenzamide?
N-(2-aminoethyl)-6-[(2R)-4-(2,4-dichlorobenzoyl)-2-ethylpiperazin-1-yl]-2-ethoxy-3-phenylbenzamide has a molecular weight of 569.53 g/mol, XLogP of 5.49, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-aminoethyl)-6-[(2R)-4-(2,4-dichlorobenzoyl)-2-ethylpiperazin-1-yl]-2-ethoxy-3-phenylbenzamide is sourced from PubChem (CID 175107956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).