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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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).