4-(2-aminoethyl)-N-[1-[4-[(3,4-dichlorophenyl)methyl]piperazin-1-yl]-3-methylbutan-2-yl]benzamide

C25H34Cl2N4O — CID 18326378

IUPAC4-(2-aminoethyl)-N-[1-[4-[(3,4-dichlorophenyl)methyl]piperazin-1-yl]-3-methylbutan-2-yl]benzamide
SMILESCC(C)C(CN1CCN(Cc2ccc(Cl)c(Cl)c2)CC1)NC(=O)c1ccc(CCN)cc1
InChIInChI=1S/C25H34Cl2N4O/c1-18(2)24(29-25(32)21-6-3-19(4-7-21)9-10-28)17-31-13-11-30(12-14-31)16-20-5-8-22(26)23(27)15-20/h3-8,15,18,24H,9-14,16-17,28H2,1-2H3,(H,29,32)
InChIKeyGPFYGNAJESMSCR-UHFFFAOYSA-N
MW477.48 g/mol
LogP4.07
Rot. Bonds9

About 4-(2-aminoethyl)-N-[1-[4-[(3,4-dichlorophenyl)methyl]piperazin-1-yl]-3-methylbutan-2-yl]benzamide

4-(2-aminoethyl)-N-[1-[4-[(3,4-dichlorophenyl)methyl]piperazin-1-yl]-3-methylbutan-2-yl]benzamide (PubChem CID 18326378) has the molecular formula C25H34Cl2N4O and a molecular weight of 477.48 g/mol. Its IUPAC name is 4-(2-aminoethyl)-N-[1-[4-[(3,4-dichlorophenyl)methyl]piperazin-1-yl]-3-methylbutan-2-yl]benzamide.

Molecular Properties

Compound Name4-(2-aminoethyl)-N-[1-[4-[(3,4-dichlorophenyl)methyl]piperazin-1-yl]-3-methylbutan-2-yl]benzamide
PubChem CID18326378
Molecular FormulaC25H34Cl2N4O
Molecular Weight477.48 g/mol
Exact Mass476.21
IUPAC Name4-(2-aminoethyl)-N-[1-[4-[(3,4-dichlorophenyl)methyl]piperazin-1-yl]-3-methylbutan-2-yl]benzamide
SMILESCC(C)C(CN1CCN(Cc2ccc(Cl)c(Cl)c2)CC1)NC(=O)c1ccc(CCN)cc1
InChIInChI=1S/C25H34Cl2N4O/c1-18(2)24(29-25(32)21-6-3-19(4-7-21)9-10-28)17-31-13-11-30(12-14-31)16-20-5-8-22(26)23(27)15-20/h3-8,15,18,24H,9-14,16-17,28H2,1-2H3,(H,29,32)
InChIKeyGPFYGNAJESMSCR-UHFFFAOYSA-N
XLogP4.07
TPSA61.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.48
LogP ≤ 54.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(2-aminoethyl)-N-[1-[4-[(3,4-dichlorophenyl)methyl]piperazin-1-yl]-3-methylbutan-2-yl]benzamide?
The IUPAC name of 4-(2-aminoethyl)-N-[1-[4-[(3,4-dichlorophenyl)methyl]piperazin-1-yl]-3-methylbutan-2-yl]benzamide (CID 18326378) is 4-(2-aminoethyl)-N-[1-[4-[(3,4-dichlorophenyl)methyl]piperazin-1-yl]-3-methylbutan-2-yl]benzamide.
What is the SMILES notation for 4-(2-aminoethyl)-N-[1-[4-[(3,4-dichlorophenyl)methyl]piperazin-1-yl]-3-methylbutan-2-yl]benzamide?
The canonical SMILES for 4-(2-aminoethyl)-N-[1-[4-[(3,4-dichlorophenyl)methyl]piperazin-1-yl]-3-methylbutan-2-yl]benzamide is CC(C)C(CN1CCN(Cc2ccc(Cl)c(Cl)c2)CC1)NC(=O)c1ccc(CCN)cc1.
What is the InChIKey of 4-(2-aminoethyl)-N-[1-[4-[(3,4-dichlorophenyl)methyl]piperazin-1-yl]-3-methylbutan-2-yl]benzamide?
The InChIKey is GPFYGNAJESMSCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34Cl2N4O/c1-18(2)24(29-25(32)21-6-3-19(4-7-21)9-10-28)17-31-13-11-30(12-14-31)16-20-5-8-22(26)23(27)15-20/h3-8,15,18,24H,9-14,16-17,28H2,1-2H3,(H,29,32).
What are the key properties of 4-(2-aminoethyl)-N-[1-[4-[(3,4-dichlorophenyl)methyl]piperazin-1-yl]-3-methylbutan-2-yl]benzamide?
4-(2-aminoethyl)-N-[1-[4-[(3,4-dichlorophenyl)methyl]piperazin-1-yl]-3-methylbutan-2-yl]benzamide has a molecular weight of 477.48 g/mol, XLogP of 4.07, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-aminoethyl)-N-[1-[4-[(3,4-dichlorophenyl)methyl]piperazin-1-yl]-3-methylbutan-2-yl]benzamide is sourced from PubChem (CID 18326378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).